UCSF

ZINC00538627

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 28 Yes

Popular Name: Ambrisentan Ambrisentan

Find On: PubMed — Wikipedia — Google

CAS Number: 177036-94-1

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) 2.89 8.98 -62.91 0 6 -1 84 377.42 7 ↓

Vendor Notes

Note Type Comments Provided By
Indications antihypertensive KeyOrganics Bioactives
Target Endothelin Receptor Selleck Chemicals
Target Others Selleck Chemicals

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 1 0.45 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 195 0.34 Binding ≤ 10μM
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.38 Functional ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 1190 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 1 0.45 Binding ≤ 1μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 195 0.34 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 1 0.45 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 195 0.34 Binding ≤ 10μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 21.7 0.38 Functional ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 1190 0.30 Functional ≤ 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% )