UCSF

ZINC04227998

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 11 Yes

Popular Name: 3-(1H-imidazol-1-yl)pyridine 3-(1H-imidazol-1-yl)pyridine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1795497-44-7 , 25700-15-6

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) 0.41 5.12 -7.99 0 3 0 31 145.165 1 ↓
Mid Mid (pH 6-8) 0.41 5.62 -35.8 1 3 1 32 146.173 1 ↓
Lo Low (pH 4.5-6) 0.41 5.41 -41.81 1 3 1 32 146.173 1 ↓
Lo Low (pH 4.5-6) 0.41 5.91 -91.55 2 3 2 33 147.181 1 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 620 0.79 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 620 0.79 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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

No pre-computed analogs available. Try a structural similarity search.