UCSF

ZINC64548644

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 34 No

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

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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) 3.31 4.18 -94.53 0 7 -2 109 529.484 7 ↓
Mid Mid (pH 6-8) 3.31 3.68 -49.61 1 7 -1 106 530.492 7 ↓
Lo Low (pH 4.5-6) 3.13 4.26 -16.21 2 7 0 100 531.5 7 ↓

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 500 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 0.9 0.37 Binding ≤ 1μM
DCMC_MOUSE Q99J39 Malonyl-CoA Decarboxylase, Mitochondrial, Mouse 500 0.26 Binding ≤ 1μM
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 0.9 0.37 Binding ≤ 10μM
DCMC_MOUSE Q99J39 Malonyl-CoA Decarboxylase, Mitochondrial, Mouse 500 0.26 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.