Ligand id: 1900

Name: 13,14-dihydro-15-keto-PGD2

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 91.67
Molecular weight 352.22
XLogP 2.63
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Hata AN, Lybrand TP, Breyer RM. (2005)
Identification of determinants of ligand binding affinity and selectivity in the prostaglandin D2 receptor CRTH2.
J Biol Chem, 280: 32442-32451. [PMID:16030019]
2. Hata AN, Zent R, Breyer MD, Breyer RM. (2003)
Expression and molecular pharmacology of the mouse CRTH2 receptor.
J Pharmacol Exp Ther, 306: 463-470. [PMID:12721327]
3. Sawyer N, Cauchon E, Chateauneuf A, Cruz RP, Nicholson DW, Metters KM, O'Neill GP, Gervais FG. (2002)
Molecular pharmacology of the human prostaglandin D2 receptor, CRTH2.
Br J Pharmacol, 137: 1163-1172. [PMID:12466225]
4. Sugimoto H, Shichijo M, Okano M, Bacon KB. (2005)
CRTH2-specific binding characteristics of [3H]ramatroban and its effects on PGD2-, 15-deoxy-Delta12, 14-PGJ2- and indomethacin-induced agonist responses.
Eur J Pharmacol, 524: 30-37. [PMID:16256979]