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Ligand

Name131449-37-1
Molecular formulaC45H55N7O10
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-6-[3-(4-hydroxyphenyl)prop-2-enoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight853.974
Hydrogen bond acceptor10
Hydrogen bond donor8
XlogP3.9
SynonymsCTK0H8152
N-((1,1-Dimethylethoxy)carbonyl)-L-tryptophyl-N6-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-L-lysyl-L-alpha-aspartyl-Nalpha-methyl-L-phenylalaninamide
Inchi KeyBERNHFOYDVXQGI-BQYLNSIHSA-N
Inchi IDInChI=1S/C45H55N7O10/c1-45(2,3)62-44(61)51-35(25-30-27-48-33-15-9-8-14-32(30)33)42(59)49-34(16-10-11-23-47-38(54)22-19-28-17-20-31(53)21-18-28)41(58)50-36(26-39(55)56)43(60)52(4)37(40(46)57)24-29-12-6-5-7-13-29/h5-9,12-15,17-22,27,34-37,48,53H,10-11,16,23-26H2,1-4H3,(H2,46,57)(H,47,54)(H,49,59)(H,50,58)(H,51,61)(H,55,56)/t34-,35-,36-,37-/m0/s1
PubChem CID71446687
ChEMBLN/A
IUPHARN/A
BindingDB50002485
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
519795Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
21838Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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