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Ligand

NameCHEMBL436199
Molecular formulaC45H56N8O13S2
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight981.106
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP1.7
SynonymsBDBM50003203
N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[2-{6-[2-carboxyamino-3-(4-sulfo-phenyl)-propionylamino]-hexanoylamino}-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid
Inchi KeyFWNLKUMXXZXKOL-LTLCPEALSA-N
Inchi IDInChI=1S/C45H56N8O13S2/c1-67-21-19-33(42(59)52-37(25-39(55)56)44(61)51-34(40(46)57)22-27-10-4-2-5-11-27)50-43(60)36(24-29-26-48-32-13-8-7-12-31(29)32)49-38(54)14-6-3-9-20-47-41(58)35(53-45(62)63)23-28-15-17-30(18-16-28)68(64,65)66/h2,4-5,7-8,10-13,15-18,26,33-37,48,53H,3,6,9,14,19-25H2,1H3,(H2,46,57)(H,47,58)(H,49,54)(H,50,60)(H,51,61)(H,52,59)(H,55,56)(H,62,63)(H,64,65,66)/t33-,34-,35-,36-,37-/m0/s1
PubChem CID44348764
ChEMBLCHEMBL436199
IUPHARN/A
BindingDB50003203
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
89047Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
89046Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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