UCSF

ZINC00161401

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: 1-(4-Chlorobenzyl)imidazole 1-(4-Chlorobenzyl)imidazole

Find On: PubMed — Wikipedia — Google

CAS Number: 42032-27-9

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) 2.27 1.67 -8.25 0 2 0 18 192.649 2 ↓
Mid Mid (pH 6-8) 2.27 1.95 -36.48 1 2 1 19 193.657 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 97% Fluorochem

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 140 0.74 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.79 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4940 0.57 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 70 0.77 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1000 0.65 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1000 0.65 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 70 0.77 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1000 0.65 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1000 0.65 Binding ≤ 10μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 2810 0.60 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 70 0.77 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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

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