UCSF

ZINC12525125

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 17th, 2008 14 Yes

Popular Name: 1-(3-Cyanobenzyl)-1H-imidazole 1-(3-Cyanobenzyl)-1H-imidazole

Find On: PubMed — Wikipedia — Google

CAS Number: 143426-59-9

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) 1.32 8.14 -11.74 0 3 0 42 183.214 2 ↓
Mid Mid (pH 6-8) 1.32 8.66 -40.05 1 3 1 43 184.222 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 65 - 67 Enamine Building Blocks
MP 65...67 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem

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 1000 0.60 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1000 0.60 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1000 0.60 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1000 0.60 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1000 0.60 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.