UCSF

ZINC64539279

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 41 No

Popular Name: 3-[(3-carboxyphenyl)methyl]-6-(cyclopropylmethoxy)-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxo-qu 3-[(3-carboxyphenyl)methyl]-6-(c…

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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) 5.76 15.57 -121.78 0 9 -2 130 553.567 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 116 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 115.9 0.24 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 115.9 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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