UCSF

ZINC01028461

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 25 Yes

Popular Name: methyl 2-methyl-5-{[3-(1,3-oxazol-5-yl)anilino]sulfonyl}-3-furoate methyl 2-methyl-5-{[3-(1,3-oxazo…

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Other Names:

BRD-K89824985-001-01-9

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) 2.17 2.26 -14.49 1 8 0 112 362.363 6 ↓
Hi High (pH 8-9.5) 2.17 2.37 -45.78 0 8 -1 114 361.355 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 6 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 6.2 0.46 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 6.2 0.46 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.