UCSF

ZINC64539757

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 28 No

Popular Name: 1,1,1,3,3,3-hexafluoro-2-[2-[4-(trifluoromethyl)phenyl]sulfonylthiazol-5-yl]propan-2-ol 1,1,1,3,3,3-hexafluoro-2-[2-[4-(…

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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) 4.38 3.22 -34.74 0 4 -1 70 458.303 6 ↓
Mid Mid (pH 6-8) 4.38 2.77 -10.32 1 4 0 67 459.311 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 6 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 5.7 0.41 Binding ≤ 1μM
DCMC_HUMAN O95822 Malonyl-CoA Decarboxylase, Human 5.7 0.41 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.