Overall Benchmark Public Database
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List with all the molecules belonging to the requested subset ordered by ID or by name. For further information about this page, please take a look to the help page related to this section.
The multilevel strategy was tested on more than 100 pharmaceutically relevant drug-like complexes and the whole data set with analysis is available on the Bioactive Conformational Ensemble webserver. The data base is complemented with GPCR ligands, macrocycles and dual ligands (where the same ligand groups make similar interactions with related residues in both binding sites).
| BAC ID | Molecule | Name | Formula | Additional data | id |
|---|---|---|---|---|---|
| BAC0010665 |  |
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one || F3308-3285 || 2-(4-(4-fluorophenyl)piperazin-1-yl)-6-methylpyrimidin-4(3H)-one || AC1MKUVC || BAS 12814308 | C15H17FN4O |
Ligand: NNF PDB: 3P0P Lipinski's: Veber's: Subset(s): Overall Benchmark |
5d9dca5edefea8.01936768 |
| BAC0010549 |  |
sulfasalazine || 599-79-1 || Salicylazosulfapyridine || Azulfidine || Salazosulfapyridine | C18H14N4O5S |
Ligand: SAS PDB: 13GS Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da715b8a3ff76.33724197 |
| BAC0010550 |  |
AC1N9ZMO || SCHEMBL8706975 || 1a42 || (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide || (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide | C12H21N3O5S3 |
Ligand: BZU PDB: 1A42 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da715d8799995.55654296 |
| BAC0010552 |  |
DLE-PHE-FBA || D-Leucyl-N-(4-Fluorobenzyl)-L-Phenylalaninamide || 164583-06-6 || AC1L9FZM || CTK0A9128 | C22H28FN3O2 |
Ligand: 0FG PDB: 1AFQ Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da715fadad050.28429494 |
| BAC0010553 |  |
GW345 || CHEMBL318721 || 7-(1-ethyl-propyl)-7h-pyrrolo-[3,2-f]quinazoline-1,3-diamine || GW3 || AC1L1CFX | C15H19N5 |
Ligand: GW3 PDB: 1AOE Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7161abca508.36850708 |
| BAC0010554 |  |
O-Methyl-N-[(2s)-4-Methyl-2-(Sulfanylmethyl)pentanoyl]-L-Tyrosine || 1atl || 0QI | C17H25NO4S |
Ligand: 0QI PDB: 1ATL Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71624707349.01995388 |
| BAC0010555 |  |
acetazolamide || 59-66-5 || Diamox || Acetazolamid || Diacarb | C4H6N4O3S2 |
Ligand: AZM PDB: 1AZM Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7163b7afdd1.36329242 |
| BAC0010556 |  |
SB220025 || 3erk || sb 220025 || SB-220025 || CHEMBL274064 | C18H19FN6 |
Ligand: SB4 PDB: 1BL7 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da716425d81b3.26429377 |
| BAC0010557 |  |
n-(2-thienylmethyl)-2,5-thiophenedisulfonamide || 2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonamide || 1bnw || AC1L1HU8 || SCHEMBL677620 | C9H10N2O4S4 |
Ligand: TPD PDB: 1BNW Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7164e9f4ba9.02415612 |
| BAC0010558 |  |
mmp inhibitor ii || 203915-59-7 || CHEMBL115727 || 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE || 2-Pyrimidinecarboxamide, hexahydro-N-hydroxy-1,3-bis((4-methoxyphenyl)sulfonyl)-5,5-dimethyl- | C21H27N3O8S2 |
Ligand: N25 PDB: 1BQO Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da716714f66a4.38967543 |
| BAC0010559 |  |
4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoate || 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate || CHEBI:26376 || PTEROATE || AC1OCVW1 | C14H11N6O3- |
Ligand: PT1 PDB: 1BR6 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da716a082f644.28721336 |
| BAC0010560 |  |
(R)-chloroquine || CHEBI:48811 || (-)-Chloroquine || N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE || 58175-87-4 | C18H26ClN3 |
Ligand: CLQ PDB: 1CET Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da716b4209253.99813087 |
| BAC0010561 |  |
N-Deethyldorzolamide || N-DESETHYL DORZOLAMIDE || 154154-90-2 || UNII-F1043V1890 || CHEMBL475 | C8H12N2O4S3 |
Ligand: PTS PDB: 1CIM Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da716c6065567.37585594 |
| BAC0010562 |  |
1d4p || AC1L9H7U || CHEMBL407425 || SCHEMBL8158003 || LY-178550 | C22H24N4O |
Ligand: BPP PDB: 1D4P Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da716cddb73d4.94504653 |
| BAC0010563 |  |
(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL || OXY-COPE-HAPTEN || CHEBI:43278 || HOP || 4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]benzoyl}amino)butanoic acid | C23H27NO4 |
Ligand: HOP PDB: 1D6V Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da716f8397591.45703502 |
| BAC0010564 |  |
Piritrexim || 72732-56-0 || Piritrexim [INN] || Piritrexime [French] || Piritreximum [Latin] | C17H19N5O2 |
Ligand: MXA PDB: 1DLR Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7171965d245.22416256 |
| BAC0010565 |  |
2-(3'-methoxyphenyl) benzimidazole-4-carboxamide || 2-(3-methoxyphenyl)-1H-benzimidazole-4-carboxamide || CHEMBL134022 || BZC || 1efy | C15H13N3O2 |
Ligand: BZC PDB: 1EFY Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7172ccde033.81455283 |
| BAC0010566 |  |
Amino{[(4s)-5-[(2r,4r)-2-Carboxy-4-Methylpiperidin-1-Yl]-4-({[(3r)-3-Methyl-1,2,3,4-Tetrahydroquinolin-8-Yl]sulfonyl}amino)-5-Oxopentyl]amino}methaniminium || R-argatroban; MQPA || AC1L9HZ0 || MD-805; MITSUBISHI INHIBITOR || [(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]-5-oxopentyl]-(diaminomethylidene)azanium | C23H37N6O5S+ |
Ligand: MIT PDB: 1ETR Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71736b32637.73785766 |
| BAC0010567 |  |
3-[(2s)-2-{[(4-Methylphenyl)sulfonyl]amino}-3-Oxo-3-Piperidin-1-Ylpropyl]benzenecarboximidamide || 1pph || N(alpha)-(4-Toluenesulfonyl)-3-amidinophenylalanylpiperidine || CHEMBL146492 || CTK3E8143 | C22H28N4O3S |
Ligand: 0ZG PDB: 1ETT Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7176df02875.44180974 |
| BAC0010568 |  |
(R)-donepezil || CHEBI:53292 || 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE || (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one || E20 | C24H29NO3 |
Ligand: E20 PDB: 1EVE Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7179309a103.00631717 |
| BAC0010569 |  |
bms270394 || BMS 270394 || BMS-270394 || (R)-3-fluoro-4-(2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido)benzoic acid || 3-fluoro-4-[[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid | C23H26FNO4 |
Ligand: 394 PDB: 1EXA Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da717b84d7b35.82523517 |
| BAC0010570 |  |
rpr128515 || CHEMBL48046 || 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER || RPR || methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate | C27H30N4O3 |
Ligand: RPR PDB: 1EZQ Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da717d4d57d73.14575911 |
| BAC0010571 |  |
rpr208815 || CHEMBL316053 || THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE || N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide || N-{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl}thieno[3,2-b]pyridine-2-sulfonamide | C21H19N5O3S2 |
Ligand: 815 PDB: 1F0R Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71842628aa8.74626648 |
| BAC0010572 |  |
rpr131247 || CHEMBL330572 || PR1 || 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLAMINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE || 1f0t | C19H19N5O4S2 |
Ligand: PR1 PDB: 1F0T Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71881de8d33.86901193 |
| BAC0010573 |  |
TOSYL-D-PROLINE || TOS-D-PRO-OH || 110771-95-4 || N-tosyl-D-proline || CHEMBL334226 | C12H15NO4S |
Ligand: TPR PDB: 1F4E Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da718b14a24f0.66158173 |
| BAC0010574 |  |
SP-722 || 4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-proline || CHEMBL325414 || CHEBI:46068 || N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid | C17H20N2O9S |
Ligand: TP3 PDB: 1F4F Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da718bb9a81e0.86091531 |
| BAC0010575 |  |
SP-876 || CHEMBL418875 || n-[4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-prolinyl]-3-amino-propanoic acid || TP4 || 1f4g | C20H25N3O10S |
Ligand: TP4 PDB: 1F4G Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da718d0251f99.55832983 |
| BAC0010576 |  |
CHEMBL81273 || BMS184394-S || BMS184394 || 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID || 1fcx | C26H28O3 |
Ligand: 184 PDB: 1FCX Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da718ed2dd222.30796450 |
| BAC0010577 |  |
Ch 80 || Ch-80 || UNII-C9FL8WH6S4 || C9FL8WH6S4 || BMS-181156 | C24H26O3 |
Ligand: 156 PDB: 1FCZ Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7190e742eb3.15070691 |
| BAC0010578 |  |
CHEMBL126568 || 1fkg || 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE || AC1L9IBX || SCHEMBL5966094 | C28H35NO4 |
Ligand: SB3 PDB: 1FKG Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71920151b51.15794625 |
| BAC0010581 |  |
ZOPOLRESTAT || 110703-94-1 || Alond || Xedia || CP-73850 | C19H12F3N3O3S |
Ligand: ZST PDB: 1FRB Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da719d7b78f57.90040222 |
| BAC0010582 |  |
n-benzyl-4-sulfamoyl-benzamide || N-benzyl-4-sulfamoylbenzamide || CHEMBL302715 || 107619-27-2 || Benzamide, 4-(aminosulfonyl)-N-(phenylmethyl)- | C14H14N2O3S |
Ligand: BSB PDB: 1G4O Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da719f4105e86.40123712 |
| BAC0010583 |  |
nu2058 || 161058-83-9 || 6-(cyclohexylmethoxy)-9H-purin-2-amine || 6-O-CYCLOHEXYLMETHYL GUANINE || NU-2058 | C12H17N5O |
Ligand: CMG PDB: 1H1P Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71a0d1bb829.75630866 |
| BAC0010584 |  |
nu6102 || 444722-95-6 || NU-6102 || NU 6102 || CHEMBL319467 | C18H22N6O3S |
Ligand: 4SP PDB: 1H1S Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71a1dc99478.27092048 |
| BAC0010585 |  |
d-[(n-hydroxyamino)carbonyl]phenylalanine || 1hdq || AC1L9J0O || SCHEMBL4316009 || N-(hydroxycarbamoyl)-D-phenylalanine | C10H12N2O4 |
Ligand: INF PDB: 1HDQ Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71a3912b4d2.10749268 |
| BAC0010586 |  |
amprenavir || 161814-49-9 || Agenerase || Prozei || VX-478 | C25H35N3O6S |
Ligand: 478 PDB: 1HPV Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71a3f576050.75936490 |
| BAC0010587 |  |
GR126045 || 2-(benzylcarbamoyl-phenylacetylamino-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid (hydroxymethyl-2-phenylethyl)amide || G26 || 1htf || penicillin deriv. 53 | C32H38N4O4S |
Ligand: G26 PDB: 1HTF Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71a76ea01c6.50530564 |
| BAC0010588 |  |
cocaine || Kokain || Cocain || Cocaina || Benzoylmethylecgonine | C17H21NO4 |
Ligand: COC PDB: 1I7Z Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71ab9082a45.46870005 |
| BAC0010589 |  |
AL-6629 || 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE || Compound 17k1 || AC1N9ZQN || CHEMBL433921 | C18H21N3O6S3 |
Ligand: INL PDB: 1I8Z Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71ac2ad4b27.14809617 |
| BAC0010590 |  |
(R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE || SBR || 1if7 || AC1L9JFF || SCHEMBL679296 | C19H21N3O3S |
Ligand: SBR PDB: 1IF7 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71adc856a08.37322512 |
| BAC0010591 |  |
CHEMBL270527 || [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone || [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANONE || 1ql7 || 1ql9 | C25H27ClN4O3S |
Ligand: ZEN PDB: 1J17 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71b220a4e03.43879234 |
| BAC0010592 |  |
4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE || 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide || Benzenesulfonamide, 4-[(6-amino-4-pyrimidinyl)amino]- || 400611-95-2 || U55 | C10H11N5O2S |
Ligand: U55 PDB: 1JSV Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71b6c05f116.89542715 |
| BAC0010593 |  |
N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)ISOPIPECOLINIC ACID METHYL ESTER || FD2 || 1k1j || AC1L9JVK || CHEMBL343892 | C27H30N4O5S |
Ligand: FD2 PDB: 1K1J Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71b78dfde50.88875677 |
| BAC0010594 |  |
Melagatran || 159776-70-2 || UNII-2A9QP32MD4 || Melagatran [INN] || 2A9QP32MD4 | C22H31N5O4 |
Ligand: MEL PDB: 1K22 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71bb15ae090.82708128 |
| BAC0010595 |  |
13113-08-1 || N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID || Indole-3-acetyl glycine || 2-(2-(1H-Indol-3-yl)acetamido)acetic acid || N-(3-Indoleacetyl)glycine | C12H12N2O3 |
Ligand: IAG PDB: 1K7E Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71bf046c859.42172484 |
| BAC0010597 |  |
1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA || CHEMBL87277 || CHEBI:47249 || BMU || 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea | C15H19ClN4O |
Ligand: BMU PDB: 1KV1 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71c1944a9d2.22386145 |
| BAC0010598 |  |
3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid || 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID || 496051-23-1 || CHEMBL372227 || 1l2s | C11H8ClNO4S2 |
Ligand: STC PDB: 1L2S Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71c259aec11.96980269 |
| BAC0010599 |  |
CHEMBL577144 || 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID || 1l8g || AC1L9K70 || BDBM50299461 | C18H14N2O9S2 |
Ligand: DBD PDB: 1L8G Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71c2d6ac167.67641978 |
| BAC0010600 |  |
CHEMBL419362 || 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER || (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER || AC1NRB4B || SCHEMBL14136720 | C26H30N4O3 |
Ligand: FRG PDB: 1M48 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71c409ced73.91353372 |
| BAC0010601 |  |
batimastat || 130370-60-4 || BB-94 || Batimastat (BB-94) || BB 94 | C23H31N3O4S2 |
Ligand: BAT PDB: 1MMB Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71c682bd3b9.68679042 |
| BAC0010602 |  |
METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID || CHEMBL11306 || 108383-58-0 || PLH || (n-(2-hydroxamatemethylene-4-methyl-pentoyl)phenylalanyl)methyl amine | C18H27N3O4 |
Ligand: PLH PDB: 1MNC Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71c9aec3e83.26281884 |
| BAC0010603 |  |
3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENECARBOXAMIDE || XLC || 3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide || 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide || 1mq5 | C24H23Cl3N4O2S |
Ligand: XLC PDB: 1MQ5 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71cb8eac0b7.90058729 |
| BAC0010604 |  |
3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-{[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl}thiophene-2-carboxamide || 3-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide || AC1MOUJH || 1mq6 || ZK-810388 | C23H20Cl3N5O4S |
Ligand: XLD PDB: 1MQ6 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71ce8e1a441.50952665 |
| BAC0010605 |  |
CHEMBL1236167 || (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE || T76 || 1nt1 || AC1L9KUS | C25H33ClN4O5 |
Ligand: T76 PDB: 1NT1 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71d18c96de3.63014485 |
| BAC0010606 |  |
nelfinavir || 159989-64-7 || Viracept || Nelfinavir [INN:BAN] || UNII-HO3OGH5D7I | C32H45N3O4S |
Ligand: 1UN PDB: 1OHR Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71d2b787764.40425291 |
| BAC0010607 |  |
celecoxib || 169590-42-5 || Celebrex || Celebra || Onsenal | C17H14F3N3O2S |
Ligand: CEL PDB: 1OQ5 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71d52310041.13264823 |
| BAC0010608 |  |
CHEMBL51173 || 1-[n-(Naphthalen-2-Ylsulfonyl)glycyl-4-Carbamimidoyl-D-Phenylalanyl]piperidine || MID || 1dwd || 1ets | C27H31N5O4S |
Ligand: MID PDB: 1PPC Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71d67e55c77.35991027 |
| BAC0010609 |  |
3-[(2s)-2-{[(4-Methylphenyl)sulfonyl]amino}-3-Oxo-3-Piperidin-1-Ylpropyl]benzenecarboximidamide || 1pph || TOS-APM-PIP || AC1L9LCQ || N(alpha)-(4-Toluenesulfonyl)-3-amidinophenylalanylpiperidine | C22H28N4O3S |
Ligand: 0ZG PDB: 1PPH Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71dac5aac93.95554115 |
| BAC0010610 |  |
INHIBITOR Q8467 OF DUPONT MERCK || CHEMBL301213 || [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE || 1qbu || 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide | C34H36N4O4S |
Ligand: 846 PDB: 1QBU Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71dd6ce6c40.86209616 |
| BAC0010611 |  |
9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE || HBPG || CHEMBL406254 || BPG || 6H-Purin-6-one, 1,9-dihydro-9-(4-hydroxybutyl)-2-(phenylamino)- | C15H17N5O2 |
Ligand: BPG PDB: 1QHI Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71dfa690bd0.13851974 |
| BAC0010612 |  |
CHEMBL270527 || [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone || [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANONE || 1ql7 || 1ql9 | C25H27ClN4O3S |
Ligand: ZEN PDB: 1QL9 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71e0c56e858.25570161 |
| BAC0010613 |  |
AC1L9LOG || DB03023 || 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium-4-amine || 4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium | C15H17ClN5+ |
Ligand: PP2 PDB: 1QPE Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71e4eb82963.58927723 |
| BAC0010614 |  |
flufenamic acid || 530-78-9 || Fluphenamic acid || Nichisedan || Achless | C14H10F3NO2 |
Ligand: FLF PDB: 1S2C Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71e59ebfa35.57087285 |
| BAC0010615 |  |
N-({1-[(2s)-2-Carboxy-4-Phenylbutyl]cyclopentyl}carbonyl)-L-Tryptophan || 0DB | C28H32N2O5 |
Ligand: 0DB PDB: 1THL Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71e625b54d6.29897578 |
| BAC0010616 |  |
N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE || I48 || AC1L9MJL || DB07944 || 4-[(2-{3-methyl-5-[(phenylsulfonyl)amino]phenoxy}ethyl)amino]pyridinium | C20H22N3O3S+ |
Ligand: I48 PDB: 1UVT Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71e899b4121.00528262 |
| BAC0010617 |  |
UPCMLD-DP109:001 || UPCMLD-DP109:002 || NCGC00161657-01 || CJ-16233 | C29H32N7O+ |
Ligand: STI PDB: 1XBB Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71ebab6c715.42016758 |
| BAC0010618 |  |
CHEMBL1233654 || IQP || 1ydr || AC1L9MWB || SCHEMBL13186235 | C14H17N3O2S |
Ligand: IQP PDB: 1YDR Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71f0f7c6150.89133601 |
| BAC0010619 |  |
84478-11-5 || Protein kinase inhibitor H-8 || h-8 || H-8 Protein kinase inhibitor || N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide | C12H15N3O2S |
Ligand: IQS PDB: 1YDS Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71f1ba10614.38279736 |
| BAC0010620 |  |
h-89 || 127243-85-0 || H 89 || C20H20BrN3O2S || UNII-M876330O56 | C20H20BrN3O2S |
Ligand: IQB PDB: 1YDT Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71f2f41bce0.98050636 |
| BAC0010621 |  |
1etz || 2cgr | C23H22N4O2 |
Ligand: GAS PDB: 2CGR Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71f6c513913.85466237 |
| BAC0010622 |  |
120615-25-0 || N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulfonamide || CKI-7 || CKI 7 || N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulphonamide | C11H12ClN3O2S |
Ligand: CKI PDB: 2CSN Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71f89c58c18.67839894 |
| BAC0010623 |  |
UPCMLD-DP109:001 || UPCMLD-DP109:002 || NCGC00161657-01 || CJ-16233 | C29H32N7O+ |
Ligand: STI PDB: 2OIQ Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da71f965078d3.66890812 |
| BAC0010624 |  |
PHENCYCLIDINE || 1-(1-Phenylcyclohexyl)piperidine || Angel dust || Dust || Fenciclidina | C17H25N |
Ligand: 1PC PDB: 2PCP Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72009c39464.81165395 |
| BAC0010625 |  |
flufenamic acid || 530-78-9 || Fluphenamic acid || Nichisedan || Achless | C14H10F3NO2 |
Ligand: FLF PDB: 2PIX Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72011b90f63.19723050 |
| BAC0010626 |  |
cholic acid || 81-25-4 || cholate || Colalin || Cholalic acid | C24H40O5 |
Ligand: CHD PDB: 2QO4 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7201bf194e2.47829529 |
| BAC0010627 |  |
4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID || 2qwf || carboxamide deriv. 5f || AC1L9N1Z || BDBM4933 | C14H23N5O5 |
Ligand: G20 PDB: 2QWI Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72029875e98.93198175 |
| BAC0010628 |  |
(s)-carazolol || UNII-6Q9080LN3O || (2s)-1-(9h-Carbazol-4-Yloxy)-3-(Isopropylamino)propan-2-Ol || 6Q9080LN3O || 78859-33-3 | C18H22N2O2 |
Ligand: CAU PDB: 2RH1 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7203be4a714.92884619 |
| BAC0010629 |  |
acetazolamide || 59-66-5 || Diamox || Acetazolamid || Diacarb | C4H6N4O3S2 |
Ligand: AZM PDB: 2UY4 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da720527ba899.64030787 |
| BAC0010630 |  |
(S)-(+)-Ibuprofen || 51146-56-6 || DEXIBUPROFEN || S(+)-Ibuprofen || (S)-2-(4-Isobutylphenyl)propanoic acid | C13H18O2 |
Ligand: IBP PDB: 2WD9 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da720598429b5.66277737 |
| BAC0010631 |  |
CHEMBL478649 || CHEBI:90527 || 515134-70-0 || N~3~-Cyclopropyl-N~4~'-(Cyclopropylmethyl)-6-Methylbiphenyl-3,4'-Dicarboxamide || [1,1'-Biphenyl]-3,4'-dicarboxamide,N3-cyclopropyl-N4'-(cyclopropylmethyl)-6-methyl- | C22H24N2O2 |
Ligand: GK5 PDB: 3D7Z Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72065cb8be0.81546012 |
| BAC0010632 |  |
CHEMBL479038 || GW806776X || HMS3303O15 || HMS3305I11 || BDBM50263021 | C21H22N2O2 |
Ligand: GKN PDB: 3D7Z Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da720860111c9.53131670 |
| BAC0010633 |  |
Flavopiridol || Alvocidib || 146426-40-6 || Flavopiridol (Alvocidib) || Flavopiridol hydrochloride | C21H20ClNO5 |
Ligand: CPB PDB: 3EBP Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da720ae501744.33741815 |
| BAC0010634 |  |
cholic acid || 81-25-4 || cholate || Colalin || Cholalic acid | C24H40O5 |
Ligand: CHD PDB: 3ELZ Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da720b72d5af6.02800130 |
| BAC0010635 |  |
SB220025 || 3erk || sb 220025 || SB-220025 || CHEMBL274064 | C18H19FN6 |
Ligand: SB4 PDB: 3ERK Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da720c4b0bce8.19833803 |
| BAC0010636 |  |
acetazolamide || 59-66-5 || Diamox || Acetazolamid || Diacarb | C4H6N4O3S2 |
Ligand: AZM PDB: 3HS4 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da720d1eeb8b2.49792023 |
| BAC0010637 |  |
CHEMBL1091199 || N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide || 3lhj || N-Cyclopropyl-3-(1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide || SCHEMBL3671412 | C24H20F2N4O2 |
Ligand: LHJ PDB: 3LHJ Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da720d8a7aa30.12888161 |
| BAC0010638 |  |
C23H17F2N4O2 |
Ligand: LHN PDB: 3LHJ Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da720ee636ec4.16093948 | |
| BAC0010639 |  |
celecoxib || 169590-42-5 || Celebrex || Celebra || Onsenal | C17H14F3N3O2S |
Ligand: CEL PDB: 3LN1 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7210db78dc3.89892901 |
| BAC0010640 |  |
(2s,4s)-4-Hydroxy-2-(1-Methylethyl)-4-[(4r,13s)-18-[methyl(Methylsulfonyl)amino]-2,15-Dioxo-4-Phenyl-11-Oxa-3,14-Diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-Hexaen-13-Yl]-N-(2-Methylpropyl)butanamide || 3own || (2S,4S)-4-hydroxy-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)-2-(propan-2-yl)butanamide || 3OX | C37H48N4O7S |
Ligand: 3OX PDB: 3OWN Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da721213d0416.48491906 |
| BAC0010641 |  |
(S)-(+)-Ibuprofen || 51146-56-6 || DEXIBUPROFEN || S(+)-Ibuprofen || (S)-2-(4-Isobutylphenyl)propanoic acid | C13H18O2 |
Ligand: IBP PDB: 3P6H Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72152e45bd8.18329866 |
| BAC0010642 |  |
folic acid || 59-30-3 || Pteroylglutamic acid || Folate || Vitamin M | C19H19N7O6 |
Ligand: FOL PDB: 3QL3 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7215ee71e52.17868763 |
| BAC0010643 |  |
4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile || CHEMBL42312 || 3std || AC1L9N6F || BDBM50078309 | C24H20N4 |
Ligand: MQ0 PDB: 3STD Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7218d758139.74747133 |
| BAC0010644 |  |
CHEMBL2010809 || N-(2-Aminoethyl)-5-(2-{[4-(Morpholin-4-Yl)pyridin-2-Yl]amino}-1,3-Thiazol-5-Yl)pyridine-3-Carboxamide || SCHEMBL1704907 || BDBM50379641 || S25 | C20H23N7O2S |
Ligand: S25 PDB: 3TKI Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da721a92e78a0.97382065 |
| BAC0010645 |  |
tc-e 5001 || 865565-29-3 || CHEMBL1898239 || 3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole || 3-(4-Methoxyphenyl)-5-[[[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]methyl]-1,2,4-oxadiazole | C20H19N5O3S |
Ligand: 34M PDB: 3UDD Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72206d127b0.41571015 |
| BAC0010646 |  |
3vw7 || SCHEMBL13420486 || VPX | C29H35FN2O4 |
Ligand: VPX PDB: 3VW7 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72233214981.94458631 |
| BAC0010647 |  |
methotrexate || 59-05-2 || Abitrexate || Rheumatrex || Amethopterin | C20H22N8O5 |
Ligand: MTX PDB: 4DFR Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72253369056.92078366 |
| BAC0010648 |  |
CHEMBL2047040 || N-[(4s,8e,11s)-4-[(1r)-1-Hydroxy-2-{[3-(Propan-2-Yl)benzyl]amino}ethyl]-2,13-Dioxo-11-Phenyl-6-Oxa-3,12-Diazabicyclo[12.3.1]octadeca-1(18),8,14,16-Tetraen-16-Yl]-N-Methylmethanesulfonamide || BDBM50387063 || 0LG | C35H44N4O6S |
Ligand: 0LG PDB: 4DPF Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72288243fa3.36160654 |
| BAC0010649 |  |
13-Cyclohexyl-3-Methoxy-17,22-Dimethyl-7h-10,6-(Methanoiminothioiminobutanoiminomethano)indolo[2,1-A][2]benzazepine-14,23-Dione 16,16-Dioxide || 4dru || CHEMBL2043027 || SCHEMBL12619801 || BDBM243470 | C32H38N4O5S |
Ligand: 0LN PDB: 4DRU Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da722c1da7185.23783837 |
| BAC0010650 |  |
139180-30-6 || ZM241385 || ZM 241385 || ZM-241385 || CHEMBL113142 | C16H15N7O2 |
Ligand: ZMA PDB: 4EIY Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da722d85ff947.44752960 |
| BAC0010651 |  |
(R)-chloroquine || CHEBI:48811 || (-)-Chloroquine || N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE || 58175-87-4 | C18H26ClN3 |
Ligand: CLQ PDB: 4FGL Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da722f1386d72.53330639 |
| BAC0010652 |  |
LY2940680 || 1258861-20-9 || Taladegib || LY-2940680 || 4-Fluoro-N-methyl-N-(1-(4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide | C26H24F4N6O |
Ligand: 1KS PDB: 4JKV Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da723048756d5.22379769 |
| BAC0010653 |  |
folic acid || 59-30-3 || Pteroylglutamic acid || Folate || Vitamin M | C19H19N7O6 |
Ligand: FOL PDB: 4LRH Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7231e503963.90473030 |
| BAC0010654 |  |
Naltrindole || UNII-G167Z38QA4 || 111555-53-4 || CHEBI:81528 || G167Z38QA4 | C26H26N2O3 |
Ligand: EJ4 PDB: 4N6H Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72359bfdd10.91585066 |
| BAC0010655 |  |
TAK-875 || Fasiglifam || 1000413-72-8 || TAK875 || TAK 875 | C29H32O7S |
Ligand: 2YB PDB: 4PHU Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da723636b4ca6.95021859 |
| BAC0010656 |  |
CHEMBL3593407 || (5r,8s,11s)-5-Methyl-8-(Propan-2-Yl)-11-[(1e)-4-Sulfanylbut-1-En-1-Yl]-3,17-Dithia-7,10,14,19,20-Pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-Triene-6,9,13-Trione || SCHEMBL10314972 || BDBM50098416 | C21H29N5O3S3 |
Ligand: L6G PDB: 4RN0 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da723c84d13f8.34184087 |
| BAC0010657 |  |
CHEMBL38912 || N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE || BFS || N-[(1R)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide || 163669-81-6 | C15H13BrFNO2 |
Ligand: BFS PDB: 4STD Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da723dd1a3051.25178845 |
| BAC0010659 |  |
CHEMBL3814206 || {2-[(2r)-4-[4-(Hydroxymethyl)-3-(Methylsulfonyl)phenyl]-2-(Propan-2-Yl)piperazin-1-Yl]-4-(Trifluoromethyl)pyrimidin-5-Yl}methanol || SCHEMBL17519333 || BDBM50177015 || J3.604.716J | C21H27F3N4O4S |
Ligand: 67S PDB: 5I4V Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72406f0d354.51368781 |
| BAC0010660 |  |
(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-ETHYL)-AMINE || CHEMBL42632 || UNN || N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine || 5std | C23H19F2N3 |
Ligand: UNN PDB: 5STD Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72422e3a2e9.14351643 |
| BAC0010661 |  |
folic acid || 59-30-3 || Pteroylglutamic acid || Folate || Vitamin M | C19H19N7O6 |
Ligand: FOL PDB: 7DFR Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72434b0b922.90202060 |
| BAC0010662 |  |
CTS-1027 || 193022-04-7 || RS-130830 || UNII-2QD3F58224 || CHEMBL440498 | C19H20ClNO6S |
Ligand: RS1 PDB: 830C Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da7246c066a09.69772059 |
| BAC0010663 |  |
n-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide || CHEMBL1235735 || RS2 || AC1L1I0D || SCHEMBL7307897 | C19H21NO6S |
Ligand: RS2 PDB: 966C Lipinski's: Veber's: Subset(s): Overall Benchmark |
5da72494083874.12738100 |
| BAC0010551 |  |
[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID || FRA || 1a4k || AC1L9FSG || DB07784 | C21H23N3O7 |
Ligand: FRA PDB: 1A4K Lipinski's: Veber's: Subset(s): Overall Benchmark |
5dad82073bc8e8.58664107 |
| BAC0010596 |  |
N-(3-Indolylacetyl)-L-valine || 57105-42-7 || Indole-3-acetyl-L-valine || N-[1H-INDOL-3-YL-ACETYL]VALINE ACID || N-(1H-Indol-3-ylacetyl)-L-valine | C15H18N2O3 |
Ligand: IAV PDB: 1K7F Lipinski's: Veber's: Subset(s): Overall Benchmark |
5daf16c4b38819.80101784 |
| BAC0010658 |  |
CHEMBL3605079 || N-[4-(2,5-Dichlorophenyl)-5-Phenyl-1,3-Thiazol-2-Yl]-2-[4-(Ethylsulfonyl)phenyl]acetamide || BDBM50111684 || N-[4-(2,5-Dichlorophenyl)-5-phenylthiazole-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide || 43V | C25H20Cl2N2O3S2 |
Ligand: 43V PDB: 4XT9 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5daf1746985121.72993400 |
| BAC0010579 |  |
(-)-rosiglitazone || UNII-6L2K7RBQ5H || 6L2K7RBQ5H || CHEBI:50125 || 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL) | C18H19N3O3S |
Ligand: BRL PDB: 1FM6 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5daf17b1a7c2c9.66306643 |
| BAC0010580 |  |
Farglitazar || GI-262570 || GI262570 || 196808-45-4 || GI 262570 | C34H30N2O5 |
Ligand: 570 PDB: 1FM9 Lipinski's: Veber's: Subset(s): Overall Benchmark |
5daf18645bd2b3.23791619 |