UCSF

ZINC66066331

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 25 Yes

Popular Name: 6-[(1S)-1-hydroxy-1-(1H-imidazol-4-yl)-2-methyl-propyl]-N,1-dimethyl-naphthalene-2-carboxamide 6-[(1S)-1-hydroxy-1-(1H-imidazol…

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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) 2.38 6.57 -46.43 4 5 1 79 338.431 4 ↓
Mid Mid (pH 6-8) 2.38 6.67 -13.66 3 5 0 78 337.423 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 160 0.38 Binding ≤ 1μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 200 0.38 Binding ≤ 1μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 200 0.38 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 160 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Glucocorticoid biosynthesis

Rings

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

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