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Ligand

NameCHEMBL436359
Molecular formulaC44H55N7O13S
IUPAC name4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[(2S)-2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight922.02
Hydrogen bond acceptor13
Hydrogen bond donor9
XlogP2.9
SynonymsBDBM50002493
3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[3-(4-sulfooxy-phenyl)-propionylamino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid,NH4OH
Inchi KeyBQVCVSOFZLBWOX-QTNFWPTDSA-N
Inchi IDInChI=1S/C44H55N7O13S/c1-44(2,3)63-43(59)51-35(24-29-26-47-32-14-8-7-13-31(29)32)41(57)48-33(15-9-10-22-46-37(52)21-18-27-16-19-30(20-17-27)64-65(60,61)62)40(56)50-36(25-38(53)54)42(58)49-34(39(45)55)23-28-11-5-4-6-12-28/h4-8,11-14,16-17,19-20,26,33-36,47H,9-10,15,18,21-25H2,1-3H3,(H2,45,55)(H,46,52)(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,53,54)(H,60,61,62)/t33-,34?,35?,36?/m0/s1
PubChem CID44303947
ChEMBLN/A
IUPHARN/A
BindingDB50002493
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
519835Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
30681Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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