UCSF

ZINC64549565

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 45 No

Popular Name: (5R,5aR,8aS,9S)-9-[4-(4-fluorobenzoyl)anilino]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-is (5R,5aR,8aS,9S)-9-[4-(4-fluorobe…

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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) 5.19 13.32 -21.51 1 9 0 102 611.622 8 ↓

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 6700 0.16 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 6200 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 6200 0.16 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 6700 0.16 Functional ≤ 10μM

Rings

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

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