UCSF

ZINC13607079

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 14 Yes

Popular Name: 1-(5-(pyridin-3-yl)thiophen-2-yl)ethan-1-one 1-(5-(pyridin-3-yl)thiophen-2-yl…

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CAS Number: 187540-78-9

Other Names:

MFCD00114993

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) 2.58 6.03 -7.55 0 2 0 30 203.266 2 ↓
Lo Low (pH 4.5-6) 2.58 6.3 -42.28 1 2 1 31 204.274 2 ↓

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 8600 0.51 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 1400 0.59 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.