4-fluoro-n-methyl-n-{1-[4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide (1KS) Summary

Clusters summary
Clustering method gromos
Clustering metric RSMdi
Initial clustering cutoff (nm) 0.05
Final clustering cutoff (nm) 0.065
Number of clusters 29
Number of clusters representing 95% 5
Cluster Population
Clusters Convergence
ΔG WITH RESPECT TO BIOACTIVE CONFORMATION
ΔGdist (kcal/mol) 1.2027
ΔGstrain (kcal/mol) 0.3846
Conformations Table
ClNum ClPop ΔG Cl-Cl RMSd Exp
1 2512 0 0.95
2 2425 0.0208 0.8802
3 1692 0.2340 1.2833
4 1529 0.2940 1.4992
5 1312 0.3846 0.6087
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)