UCSF

ZINC39118604

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 5th, 2010 16 No

Popular Name: 4-(5-formyl-imidazol-1-ylmethyl)-benzonitrile 4-(5-formyl-imidazol-1-ylmethyl)…

Find On: PubMed — Wikipedia — Google

CAS Number: 183500-37-0

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) 1.37 7.55 -16.32 0 4 0 59 211.224 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0921801A1; US5972942; WO1997036593A1 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 479 0.55 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 62 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 478 0.55 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 61.6595002 0.63 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 478 0.55 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 61.6595002 0.63 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.