UCSF

ZINC53683112

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 24th, 2010 18 Yes

Popular Name: 1-(biphenyl-4-ylmethyl)-1H-imidazole 1-(biphenyl-4-ylmethyl)-1H-imida…

Find On: PubMed — Wikipedia — Google

CAS Number: 56643-79-9

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) 3.38 11.17 -9.17 0 2 0 18 234.302 3 ↓
Mid Mid (pH 6-8) 3.38 11.69 -35.71 1 2 1 19 235.31 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.31e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.58 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 637 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 32 0.58 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 637 0.48 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 32 0.58 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 637 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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

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