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Ligand

NameCHEMBL421471
Molecular formulaC44H54N8O13S2
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[5-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight967.079
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP1.3
SynonymsBDBM50003205
N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[2-{5-[2-carboxyamino-3-(4-sulfo-phenyl)-propionylamino]-pentanoylamino}-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid
Inchi KeyXGDSISJPHWYUOB-XYPUQJIVSA-N
Inchi IDInChI=1S/C44H54N8O13S2/c1-66-20-18-32(41(58)51-36(24-38(54)55)43(60)50-33(39(45)56)21-26-9-3-2-4-10-26)49-42(59)35(23-28-25-47-31-12-6-5-11-30(28)31)48-37(53)13-7-8-19-46-40(57)34(52-44(61)62)22-27-14-16-29(17-15-27)67(63,64)65/h2-6,9-12,14-17,25,32-36,47,52H,7-8,13,18-24H2,1H3,(H2,45,56)(H,46,57)(H,48,53)(H,49,59)(H,50,60)(H,51,58)(H,54,55)(H,61,62)(H,63,64,65)/t32-,33-,34-,35-,36-/m0/s1
PubChem CID44348637
ChEMBLCHEMBL421471
IUPHARN/A
BindingDB50003205
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
391036Cholecystokinin receptor type AP32238CCKARHomo sapiens (Human)428
391037Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
391035Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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