UCSF

ZINC13815570

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 19 Yes

Popular Name: 3-(N-(4-Chloro-3-methylisoxazol-5-yl)sulfamoyl)thiophene-2-carboxylic acid 3-(N-(4-Chloro-3-methylisoxazol-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 184040-74-2 , [184040-74-2]

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) 1.54 1.75 -118.88 0 7 -2 114 320.735 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 1060 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 1060 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

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

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