UCSF

ZINC26378801

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 25 Yes

Popular Name: (Z)-7-[(1R,4S,5S,6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic (Z)-7-[(1R,4S,5S,6S)-6-[(E,3S)-3…

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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) 4.55 9.33 -52.06 1 4 -1 70 349.491 12 ↓
Lo Low (pH 4.5-6) 4.55 8.21 -9.36 2 4 0 67 350.499 12 ↓

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 31 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 31 0.42 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 31 0.42 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% )