UCSF

ZINC36189993

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 32 Yes

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) 4.10 8.45 -53.06 1 7 -1 104 439.532 11

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5281716 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 4 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_RAT P34978 Thromboxane A2 Receptor, Rat 4.03 0.37 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 4 0.37 Binding ≤ 1μM
TA2R_RAT P34978 Thromboxane A2 Receptor, Rat 4.03 0.37 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 4 0.37 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% )