UCSF

ZINC04810192

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2006 13 Yes

Popular Name: 1-(4-bromobenzyl)-1H-imidazole 1-(4-bromobenzyl)-1H-imidazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 72459-46-2 , [72459-46-2]

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) 2.40 1.05 -8.22 0 2 0 18 237.1 2 ↓
Mid Mid (pH 6-8) 2.40 1.34 -36.6 1 2 1 19 238.108 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP1045846A1 IBM Patent Data

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 211 0.72 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 479 0.68 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6760 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 208.929613 0.72 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 478.630092 0.68 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 208.929613 0.72 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 478.630092 0.68 Binding ≤ 10μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 2850 0.60 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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