UCSF

ZINC00334312

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 Yes

Popular Name: 3-(2-Thienyl)pyridine 3-(2-Thienyl)pyridine

Find On: PubMed — Wikipedia — Google

CAS Number: 21298-53-3

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) 2.44 0.15 -4.63 0 1 0 13 161.229 1 ↓
Lo Low (pH 4.5-6) 2.44 0.25 -33.68 1 1 1 14 162.237 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 95-100?/1mm Alfa-Aesar
Boiling_Point 95-100°/1mm Alfa-Aesar

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 7800 0.65 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4100 0.69 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 1200 0.75 ADME/T ≤ 10μM
CP2E1_HUMAN P05181 Cytochrome P450 2E1, Human 4100 0.69 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.