UCSF

ZINC19345677

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2008 24 Yes

Popular Name: 2-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(imidazol-1-ylmethyl)morpholin-4-yl]ethanone 2-(1,3-benzodioxol-5-yl)-1-[(2S)…

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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) 0.87 7.07 -18.38 0 7 0 66 329.356 4 ↓
Mid Mid (pH 6-8) 0.87 7.55 -44.43 1 7 1 67 330.364 4 ↓

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 47 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 46.7 0.43 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 46.7 0.43 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.