UCSF

ZINC28459331

Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 37 Yes

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.77 11.14 -17.54 2 9 0 111 519.627 6
Mid Mid (pH 6-8) 4.77 11.45 -38.9 3 9 1 112 520.635 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 3400 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3400 0.21 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )