UCSF

ZINC13607105

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 5-Methyl-[2,3']bipyridinyl 5-Methyl-[2,3']bipyridinyl

Find On: PubMed — Wikipedia — Google

CAS Numbers: 26844-80-4 , [26844-80-4]

Other Names:

MFCD09037514

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) 1.97 5.22 -6.4 0 2 0 26 170.215 1 ↓
Lo Low (pH 4.5-6) 1.97 5.45 -32.04 1 2 1 27 171.223 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 2700 0.60 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 2700 0.60 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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