UCSF

ZINC38157145

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2010 37 Yes

Popular Name: 3-[2-[[(1R,4S,5R,6S)-6-[4-(4-phenylbutylcarbamoyl)oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-5-yl]methyl 3-[2-[[(1R,4S,5R,6S)-6-[4-(4-phe…

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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) 4.75 11.42 -54.99 1 7 -1 104 501.603 12 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5153327; US5605917 IBM Patent Data

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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 0.3 0.36 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 0.3 0.36 Binding ≤ 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% )