UCSF

ZINC64539822

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 28 Yes

Popular Name: 4-phenyl-1-[5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]thiazol-2-yl]piperidin-4-ol 4-phenyl-1-[5-[2,2,2-trifluoro-1…

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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) 4.00 5.73 -40.02 1 4 -1 59 425.374 5 ↓
Mid Mid (pH 6-8) 4.00 5.22 -7.16 2 4 0 57 426.382 5 ↓

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 5 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 4.5 0.42 Binding ≤ 1μM
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 4.5 0.42 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.