UCSF

ZINC06616701

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 10th, 2006 22 Yes

Popular Name: 4-(2-pyridyl)-N-[4-(trifluoromethyl)phenyl]-thiazol-2-amine 4-(2-pyridyl)-N-[4-(trifluoromet…

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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) 4.41 8.31 -7.83 1 3 0 38 321.327 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY5R-1-E Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.50 Functional ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.45 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY5R_HUMAN Q15761 Neuropeptide Y Receptor Type 5, Human 15.8489319 0.50 Functional ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 100 0.45 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
G alpha (i) signalling events
Methylation
Peptide ligand-binding receptors
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

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

No pre-computed analogs available. Try a structural similarity search.