UCSF

ZINC01536934

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 3rd, 2006 26 No

Popular Name: Ridogrel Ridogrel

Find On: PubMed — Wikipedia — Google

CAS Number: 110140-89-1

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) 3.32 3.26 -51.83 0 5 -1 74 365.331 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.39e-03 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.28 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.27 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 3300 0.30 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2830 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_RAT P49430 Thromboxane-A Synthase, Rat 30 0.41 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 14.7 0.42 Binding ≤ 1μM
Z50587 Z50587 Homo Sapiens 3300 0.30 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 1700 0.31 Binding ≤ 10μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 30 0.41 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 14.7 0.42 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1280 0.32 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 1280 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
G alpha (12/13) signalling events
G alpha (q) signalling events
Prostanoid ligand receptors
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
Thromboxane signalling through TP receptor

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