UCSF

ZINC05159415

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 24 No

Popular Name: 17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one 17-acetyl-12-hydroxy-10,13-dimet…

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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) 2.20 1.35 -13.67 1 3 0 54 326.436 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 7000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7000 0.30 Functional ≤ 10μM

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