UCSF

ZINC64540381

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 30 Yes

Popular Name: 3-[4-[5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]thiazol-2-yl]-1-piperidyl]benzamide 3-[4-[5-[2,2,2-trifluoro-1-hydro…

Find On: PubMed — Wikipedia — Google

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) 2.98 4.32 -44.67 2 5 -1 82 452.4 6 ↓
Mid Mid (pH 6-8) 2.98 3.84 -14.04 3 5 0 79 453.408 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 2000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 14 0.37 Binding ≤ 1μM
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 14 0.37 Binding ≤ 10μM
DCMC_MOUSE Q99J39 Malonyl-CoA Decarboxylase, Mitochondrial, Mouse 2000 0.27 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.