UCSF

ZINC01481831

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2004 29 Yes

Popular Name: Sitaxsentan Sitaxsentan

Find On: PubMed — Wikipedia — Google

CAS Numbers: 184036-34-8 , 210421-74-2

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) 3.56 5.18 -61.5 0 8 -1 110 453.905 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.81e-02 g/l DrugBank-approved
Target ETA Receptor Selleck Chemicals

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 1 0.43 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9800 0.24 Binding ≤ 10μM
EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.39 Functional ≤ 10μM
Z50597-5-O Rattus Norvegicus (cluster #5 Of 5), Other Other 1 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 0.43 0.45 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 0.43 0.45 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 0.686 0.44 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 0.43 0.45 Binding ≤ 10μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 0.43 0.45 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 9800 0.24 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.686 0.44 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 9.8 0.39 Functional ≤ 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.