UCSF

ZINC13798163

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 37 Yes

Popular Name: (5S)-3-(1,3-benzodioxol-5-yl)-4-[[3-(2-dimethylaminoethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphen (5S)-3-(1,3-benzodioxol-5-yl)-4-…

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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) 4.65 11.48 -49.43 2 8 1 88 504.559 9 ↓

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 27 0.29 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 27 0.29 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 27 0.29 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 2400 0.21 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% )