UCSF

ZINC08437239

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2006 26 No

Popular Name: SERATRODAST SERATRODAST

Find On: PubMed — Wikipedia — Google

CAS Number: 112665-43-7

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) 4.48 3.07 -50.3 0 4 -1 74 353.438 8 ↓

Vendor Notes

Note Type Comments Provided By
therap Thx-antagonist, antiasthmatic, antiinflammatory MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-2-E Thromboxane A2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
TA2R-2-E Thromboxane A2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 350 0.35 Functional ≤ 10μM
Z50592-5-O Oryctolagus Cuniculus (cluster #5 Of 8), Other Other 100 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 7.4 0.44 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 7.4 0.44 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 350 0.35 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 100 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (12/13) signalling events
G alpha (q) signalling events
Prostanoid ligand receptors
Thromboxane signalling through TP receptor

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