UCSF

ZINC01047087

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 28 Yes

Popular Name: 3-fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-yl]benzenesulfonamide 3-fluoro-N-[1-(4-fluorophenyl)-3…

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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) 4.31 9.41 -46.52 0 5 -1 66 416.454 5 ↓
Mid Mid (pH 6-8) 4.31 9.19 -11.34 1 5 0 64 417.462 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.28e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 512 0.31 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 1750 0.29 Functional ≤ 10μM
Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 1750 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 512 0.31 Binding ≤ 1μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 512 0.31 Binding ≤ 10μM
Z80169 Z80169 Huh-7 (Hepatocellular Carcinoma) 1750 0.29 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 1750 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
PPARA activates gene expression
Transcriptional regulation of white adipocyte differentiation

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

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