Drug General Information
Drug ID
DXD2KI
Drug Name
3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[3-(4-fluoro-phenyl)-acryloylamino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid; hydrate
Synonyms
CHEMBL3144553
Indication Discovery agent Investigative [1587926]
Formula
C44H52FN7O9
Canonical SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)\\C=C/c3ccc(F)cc3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N
InChI
InChI=1S/C44H52FN7O9/c1-44(2,3)61-43(60)52-35(24-29-26-48-32-14-8-7-13-31(29)32)41(58)49-33(15-9-10-22-47-37(53)21-18-27-16-19-30(45)20-17-27)40(57)51-36(25-38(54)55)42(59)50-34(39(46)56)23-28-11-5-4-6-12-28/h4-8,11-14,16-21,26,33-36,48H,9-10,15,22-25H2,1-3H3,(H2,46,56)(H,47,53)(H,49,58)(H,50,59)(H,51,57)(H,52,60)(H,54,55)/b21-18-/t33-,34-,35-,36-/m0/s1
InChIKey
RWORBJFJIAKQQQ-HQJAZGTDSA-N
Target and Pathway
Target(s) Gastrin/cholecystokinin type B receptor Target Info [1587926]
Cholecystokinin receptor type A Target Info [1587926]
KEGG Pathway Calcium signaling pathway
Neuroactive ligand-receptor interaction
Gastric acid secretionhsa04020:Calcium signaling pathway
Insulin secretion
Pancreatic secretion
PANTHER Pathway CCKR signaling map ST
PathWhiz Pathway Gastric Acid Production
Reactome Peptide ligand-binding receptors
G alpha (q) signalling events
Gastrin-CREB signalling pathway via PKC and MAPKR-HSA-375276:Peptide ligand-binding receptors
WikiPathways GPCRs, Class A Rhodopsin-like
Gastrin-CREB signalling pathway via PKC and MAPK
Secretion of Hydrochloric Acid in Parietal Cells
Peptide GPCRs
GPCR ligand binding
GPCR downstream signaling
GPCRs, OtherWP455:GPCRs, Class A Rhodopsin-like
References
Ref 1587926URL: https://www.ebi.ac.uk/chembl/ The ChEMBL database in 2017
Ref 1587926URL: https://www.ebi.ac.uk/chembl/ The ChEMBL database in 2017

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.