UCSF

ZINC13741044

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 21 Yes

Popular Name: N-(3,4-dimethylisoxazol-5-yl)-3-propylamino-benzenesulfonamide N-(3,4-dimethylisoxazol-5-yl)-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) 2.62 1.93 -50.78 1 6 -1 86 308.383 6 ↓
Lo Low (pH 4.5-6) 2.62 2.59 -12.78 2 6 0 84 309.391 6 ↓
Lo Low (pH 4.5-6) 2.62 2.48 -65.5 2 6 0 91 309.391 6 ↓

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 2100 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 2100 0.38 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% )