UCSF

ZINC04369692

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 23rd, 2005 25 No

Popular Name: 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yliden)hydrazine-1-carboxamide 2-(3-hydroxy-10,13-dimethyl-2,3,…

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CAS Number: 65628-29-7

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) 3.05 3.82 -8.3 4 5 0 88 345.487 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-2-E Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 178 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 178.2 0.38 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 178.2 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Glucocorticoid biosynthesis

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