UCSF

ZINC40845169

Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 24 No

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) 5.36 13.03 -11.65 0 4 0 63 325.408 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 10000 0.29 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 2700 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81170 Z81170 LNCaP (Prostate Carcinoma) 2700 0.32 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 10000 0.29 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.