UCSF

ZINC19720037

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2008 27 Yes

Popular Name: 1-[3-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]-2-methyl-imidazole 1-[3-[5-(7-methoxy-3,4-dihydro-2…

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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) 1.47 11.01 -39.96 1 7 1 65 369.445 6 ↓
Mid Mid (pH 6-8) 1.47 10.58 -17.35 0 7 0 63 368.437 6 ↓
Mid Mid (pH 6-8) 1.47 11.47 -88.24 2 7 2 66 370.453 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 498 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 498 0.33 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 498 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

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

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