UCSF

ZINC35877948

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 14th, 2009 21 Yes

Popular Name: Dazmegrel Dazmegrel

Find On: PubMed — Wikipedia — Google

CAS Number: 76894-77-4

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) 1.55 12.01 -64.72 1 5 0 64 283.331 5 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Antiaggregant IBScreen Bioactives
mechanism Prostaglandin antagonist IBScreen Bioactives IBScreen Bioactives
mechanism Prostaglandin antagonist; Thromboxane antagonist ZereneX Building Blocks
mechanism Thromboxane antagonist IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-2-E Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 28 0.50 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 28 0.50 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 28 0.50 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1900 0.38 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% )