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GtoPdb Ligand ID: 12045

Synonyms: compound 2 [PMID: 24363056] | compound 3 [PMID: 12033947] | N-(Benzenesulfonyl)-L-prolyl-L-O-(1-pyrrolidinylcarbonyl)tyrosine
Comment: This modified dipeptide is used as an antagonist of the α9β1 and α4β1 integrins functions [1-2]. It is used experimentally as the sodium salt.
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2D Structure
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Canonical SMILES OC(=O)[C@H](Cc1ccc(cc1)OC(=O)N1CCCC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Isomeric SMILES OC(=O)[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChI InChI=1S/C25H29N3O7S/c29-23(22-9-6-16-28(22)36(33,34)20-7-2-1-3-8-20)26-21(24(30)31)17-18-10-12-19(13-11-18)35-25(32)27-14-4-5-15-27/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2,(H,26,29)(H,30,31)/t21-,22-/m0/s1
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
integrin, alpha 9 subunit Hs Antagonist Antagonist 11.5 pKd - 2
pKd 11.5 (Kd 3x10-12 M) [2]
Description: Binding affinity for α9β1 intergrin in vitro
integrin α4β1 Hs Antagonist Antagonist 11.3 pKd - 2
pKd 11.3 (Kd 5x10-12 M) [2]