UCSF

ZINC00968481

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 12 Yes

Popular Name: 3-(4-methyl-1,3-thiazol-2-yl)pyridine 3-(4-methyl-1,3-thiazol-2-yl)pyr…

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CAS Number: 39067-27-1

Other Names:

MFCD01250486

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) 1.94 4.27 -6.81 0 2 0 26 176.244 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 44 - 46 Enamine Building Blocks
MP 44...46 Enamine Building Blocks
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 4100 0.63 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9600 0.59 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 4100 0.63 ADME/T ≤ 10μM
CP2E1_HUMAN P05181 Cytochrome P450 2E1, Human 9600 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.