UCSF

ZINC05588657

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2006 13 Yes

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

Find On: PubMed — Wikipedia — Google

CAS Number: 56643-73-3

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) 1.75 7.83 -8.98 0 2 0 18 176.194 2 ↓
Mid Mid (pH 6-8) 1.75 8.34 -37.49 1 2 1 19 177.202 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 97% 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
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 494 0.68 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 331 0.70 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 880 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 489.778819 0.68 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 330 0.70 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 880 0.65 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 489.778819 0.68 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 330 0.70 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 880 0.65 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.