UCSF

ZINC00891020

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 29 Yes

Popular Name: N-[4-(4-bromophenyl)thiazol-2-yl]-2-(2,6-diketo-1,3-dimethyl-purin-7-yl)acetamide N-[4-(4-bromophenyl)thiazol-2-yl…

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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) 2.40 10.04 -21.14 1 9 0 104 475.328 4 ↓
Mid Mid (pH 6-8) 2.40 10.53 -60.32 2 9 1 105 476.336 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1000 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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

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