UCSF

ZINC13607121

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 11 Yes

Popular Name: 3-(5-Imidazolyl)pyridine 3-(5-Imidazolyl)pyridine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1296218-32-0 , 51746-85-1

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) 0.53 3.92 -8.24 1 3 0 42 145.165 1 ↓
Ref Reference (pH 7) 0.53 3.93 -9.41 1 3 0 42 145.165 1 ↓
Mid Mid (pH 6-8) 0.53 4.43 -39.17 2 3 1 43 146.173 1 ↓
Mid Mid (pH 6-8) 0.53 4.4 -39.04 2 3 1 43 146.173 1 ↓
Lo Low (pH 4.5-6) 0.53 4.17 -39 2 3 1 43 146.173 1 ↓
Lo Low (pH 4.5-6) 0.53 4.67 -90.71 3 3 2 44 147.181 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 108° Matrix Scientific
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0243483A1; US4783463 IBM Patent Data
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID WO1998051696A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-4-E Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic Eukaryotes 800 0.78 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 1500 0.74 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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