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Ligand

NameCHEMBL264273
Molecular formulaC61H83N11O17S
IUPAC name(3S)-4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2R,5S,8S,15R)-5-butyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,14,18-tetraoxo-2-[(4-sulfooxyphenyl)methyl]-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight1274.45
Hydrogen bond acceptor17
Hydrogen bond donor13
XlogP4.1
SynonymsBDBM50018060
Boc-cyclo-(gama-D-Glu-Tyr(SO3H)-Nle-D-Lys)-Trp-Nle-Asp-Phe-NH2
Inchi KeyAXVBVGQXNNHYJJ-XDPRFSKJSA-N
Inchi IDInChI=1S/C61H83N11O17S/c1-6-8-20-42-54(78)66-44(23-15-16-30-63-53(77)45(72-60(84)88-61(3,4)5)28-29-50(73)65-47(57(81)67-42)32-37-24-26-39(27-25-37)89-90(85,86)87)56(80)70-48(33-38-35-64-41-22-14-13-19-40(38)41)58(82)68-43(21-9-7-2)55(79)71-49(34-51(74)75)59(83)69-46(52(62)76)31-36-17-11-10-12-18-36/h10-14,17-19,22,24-27,35,42-49,64H,6-9,15-16,20-21,23,28-34H2,1-5H3,(H2,62,76)(H,63,77)(H,65,73)(H,66,78)(H,67,81)(H,68,82)(H,69,83)(H,70,80)(H,71,79)(H,72,84)(H,74,75)(H,85,86,87)/t42-,43-,44-,45+,46+,47+,48-,49-/m0/s1
PubChem CID44271963
ChEMBLCHEMBL264273
IUPHARN/A
BindingDB50018060
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
17107Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
17106Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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