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Ligand

NameCHEMBL62184
Molecular formulaC44H55N7O11
IUPAC name4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[(2S)-6-[3-(3,4-dihydroxyphenyl)propanoylamino]-2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight857.962
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP3.2
Synonyms3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[3-(3,4-dihydroxy-phenyl)-propionylamino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid; hydrate.AcOH
BDBM50002478
Inchi KeyATJIPXCJJLCTNJ-XILBPPKJSA-N
Inchi IDInChI=1S/C44H55N7O11/c1-44(2,3)62-43(61)51-33(23-28-25-47-30-14-8-7-13-29(28)30)41(59)48-31(15-9-10-20-46-37(54)19-17-27-16-18-35(52)36(53)22-27)40(58)50-34(24-38(55)56)42(60)49-32(39(45)57)21-26-11-5-4-6-12-26/h4-8,11-14,16,18,22,25,31-34,47,52-53H,9-10,15,17,19-21,23-24H2,1-3H3,(H2,45,57)(H,46,54)(H,48,59)(H,49,60)(H,50,58)(H,51,61)(H,55,56)/t31-,32?,33?,34?/m0/s1
PubChem CID44303455
ChEMBLN/A
IUPHARN/A
BindingDB50002478
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
519748Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
14008Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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