UCSF

ZINC12502951

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 21 Yes

Popular Name: 2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One 2-[(2-Oxo-2-Piperidin-1-Ylethyl)…

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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) 2.55 5.16 -10.3 1 5 0 66 321.324 4 ↓
Hi High (pH 8-9.5) 3.00 4.04 -39.3 0 5 -1 69 320.316 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.18e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABP4-3-E Fatty Acid Binding Protein Adipocyte (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FABP4_HUMAN P15090 Fatty Acid Binding Protein Adipocyte, Human 1000 0.40 Binding ≤ 1μM
FABP4_HUMAN P15090 Fatty Acid Binding Protein Adipocyte, Human 1000 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
Transcriptional regulation of white adipocyte differentiation

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

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