UCSF

ZINC13607107

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 13 Yes

Popular Name: 2-methyl-6-(3-pyridyl)pyridine 2-methyl-6-(3-pyridyl)pyridine

Find On: PubMed — Wikipedia — Google

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) 1.57 5.19 -6.73 0 2 0 26 170.215 1 ↓
Lo Low (pH 4.5-6) 1.57 5.41 -30.79 1 2 1 27 171.223 1 ↓
Lo Low (pH 4.5-6) 1.57 5.47 -35.6 1 2 1 27 171.223 1 ↓
Lo Low (pH 4.5-6) 1.57 5.69 -87.31 2 2 2 28 172.231 1 ↓

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 9800 0.54 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 9800 0.54 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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