UCSF

ZINC04912840

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 11th, 2006 22 Yes

Popular Name: N-(3-imidazol-1-ylpropyl)-2,5-dioxabicyclo[4.4.0]deca-6,8,10-triene-8-sulfonamide N-(3-imidazol-1-ylpropyl)-2,5-di…

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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) 0.47 4.01 -16.73 1 7 0 82 323.374 6 ↓
Mid Mid (pH 6-8) 0.47 4.53 -43.67 2 7 1 84 324.382 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 119 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 119 0.44 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 119 0.44 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.