UCSF

ZINC41391477

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 19th, 2010 13 Yes

Popular Name: 1-(3-Fluorobenzyl)imidazole 1-(3-Fluorobenzyl)imidazole

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CAS Number: 109485-43-0

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) 1.73 7.83 -8.87 0 2 0 18 176.194 2 ↓
Mid Mid (pH 6-8) 1.73 8.34 -35.31 1 2 1 19 177.202 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 206 0.72 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 815 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 204.173794 0.72 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 812.830516 0.66 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 204.173794 0.72 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 812.830516 0.66 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.