UCSF

ZINC13675766

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 26 No

Popular Name: 3-[(R)-imidazol-1-yl-(4-nitrophenyl)methyl]chromen-4-one 3-[(R)-imidazol-1-yl-(4-nitrophe…

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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) 2.94 10.94 -14.8 0 7 0 94 347.33 4 ↓
Mid Mid (pH 6-8) 2.94 11.44 -49.21 1 7 1 95 348.338 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 152 0.37 Binding ≤ 10μM
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 187 0.36 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 96 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 152 0.37 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 187 0.36 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 2.3 0.47 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 152 0.37 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 187 0.36 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 2.3 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

Rings

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

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