JMV180   

GtoPdb Ligand ID: 3888

Synonyms: Boc-Tyr(SO3H)Ahx-Gly-Trp-Ahx-Asp2phenylethyl ester | JMV 180 | JMV-180
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES CCCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)OCCc1ccccc1)CC(=O)O)CCCC)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(cc1)OS(=O)(=O)O
Isomeric SMILES CCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OCCc1ccccc1)CC(=O)O)CCCC)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccc(cc1)OS(=O)(=O)O
InChI InChI=1S/C51H67N7O15S/c1-6-8-18-38(55-47(64)40(58-50(67)72-51(3,4)5)27-33-21-23-35(24-22-33)73-74(68,69)70)45(62)53-31-43(59)54-41(28-34-30-52-37-20-14-13-17-36(34)37)48(65)56-39(19-9-7-2)46(63)57-42(29-44(60)61)49(66)71-26-25-32-15-11-10-12-16-32/h10-17,20-24,30,38-42,52H,6-9,18-19,25-29,31H2,1-5H3,(H,53,62)(H,54,59)(H,55,64)(H,56,65)(H,57,63)(H,58,67)(H,60,61)(H,68,69,70)/t38-,39-,40-,41-,42-/m0/s1
InChI Key IOXMTWKALARBDR-FDXDWZSASA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CCK1 receptor Hs Agonist Full agonist 8.3 pIC50 - 1
pIC50 8.3 (IC50 5.44x10-9 M) [1]