UCSF

ZINC00005389

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 17 No

Popular Name: Ozagrel hydrochloride Ozagrel hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 130952-46-4 , 189224-26-8 , 74003-18-2; 78712-43-3 , 78712-43-3 , 7871243-3   , 82571-53-7 , [130952-46-4] , [82571-53-7]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.56 9.62 -54.16 0 4 -1 58 227.243 4 ↓
Mid Mid (pH 6-8) 1.56 10.13 -73.47 1 4 0 59 228.251 4 ↓

Vendor Notes

Note Type Comments Provided By
Target Factor Xa Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01500o; 1 hydrogen chloride NIH Clinical Collection via PubChem
therap PAF inhibitor, antiaggregation inhibitor MicroSource Spectrum
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01500o; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 640 0.51 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.63 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 3300 0.45 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 4500 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 24 0.63 Binding ≤ 1μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 200 0.55 Binding ≤ 1μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 200 0.55 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 10000 0.41 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 10 0.66 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 4500 0.44 Functional ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 1400 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Eicosanoids
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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