UCSF

ZINC64549155

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 26 Yes

Popular Name: (3S)-3-(4-fluorophenyl)-3-(4-hydroxyphenyl)-5,7-dimethyl-indolin-2-one (3S)-3-(4-fluorophenyl)-3-(4-hyd…

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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) 4.64 7.83 -8.57 2 3 0 49 347.389 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 40 0.40 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 209 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 40 0.40 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 209 0.36 Functional ≤ 10μM

Rings

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

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