UCSF

ZINC64549149

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 33 No

Popular Name: 4-(2-aminothiazol-4-yl)-7-[5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]thiazol-2-yl]sulfan 4-(2-aminothiazol-4-yl)-7-[5-[2,…

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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) 4.80 7.86 -44.68 2 6 -1 105 524.469 6 ↓
Mid Mid (pH 6-8) 4.80 7.41 -13.99 3 6 0 102 525.477 6 ↓
Lo Low (pH 4.5-6) 4.80 7.06 -45.03 4 6 1 103 526.485 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCMC-1-E Malonyl-CoA Decarboxylase, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 6.7 0.35 Binding ≤ 1μM
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 6.7 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Peroxisomal lipid metabolism

Rings

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

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