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Ligand

NameCHEMBL293026
Molecular formulaC44H52N8O10
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-6-[(5-hydroxy-1H-indole-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight852.946
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP3.7
SynonymsBDBM50002484
3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[(5-hydroxy-1H-indole-2-carbonyl)-amino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid.AcOH
Inchi KeyACWHYMXOCYJYPG-IZVAWUQISA-N
Inchi IDInChI=1S/C44H52N8O10/c1-44(2,3)62-43(61)52-35(22-27-24-47-31-14-8-7-13-29(27)31)41(59)49-32(15-9-10-18-46-39(57)34-21-26-20-28(53)16-17-30(26)48-34)40(58)51-36(23-37(54)55)42(60)50-33(38(45)56)19-25-11-5-4-6-12-25/h4-8,11-14,16-17,20-21,24,32-33,35-36,47-48,53H,9-10,15,18-19,22-23H2,1-3H3,(H2,45,56)(H,46,57)(H,49,59)(H,50,60)(H,51,58)(H,52,61)(H,54,55)/t32-,33-,35-,36-/m0/s1
PubChem CID14991575
ChEMBLCHEMBL293026
IUPHARN/A
BindingDB50002484
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
1996Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
1995Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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