UCSF

ZINC13741043

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 18 Yes

Popular Name: N-(3,4-dimethylisoxazol-5-yl)-4-fluoro-benzenesulfonamide N-(3,4-dimethylisoxazol-5-yl)-4-…

Find On: PubMed — Wikipedia — Google

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) 2.07 1.63 -44.18 0 5 -1 74 269.277 3 ↓
Lo Low (pH 4.5-6) 2.07 2.3 -11.75 1 5 0 72 270.285 3 ↓

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 1000 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 1000 0.47 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 1000 0.47 Binding ≤ 10μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 6700 0.40 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.