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Ligand

NameBBL-454
Molecular formulaC39H53N7O8
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[3-oxo-3-(pentylamino)propanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight747.894
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP3.4
Synonyms(S)-N-((S)-1-Carbamoyl-2-phenyl-ethyl)-3-((S)-2-{[(S)-3-(1H-indol-3-yl)-2-(2-pentylcarbamoyl-acetylamino)-propionyl]-methyl-amino}-hexanoylamino)-succinamic acid
CHEMBL420161
474913-73-0
BDBM50138278
SB18865
Inchi KeyBBHKAPAXYSPTJK-YDPTYEFTSA-N
Inchi IDInChI=1S/C39H53N7O8/c1-4-6-13-19-41-33(47)23-34(48)43-31(21-26-24-42-28-17-12-11-16-27(26)28)39(54)46(3)32(18-7-5-2)38(53)45-30(22-35(49)50)37(52)44-29(36(40)51)20-25-14-9-8-10-15-25/h8-12,14-17,24,29-32,42H,4-7,13,18-23H2,1-3H3,(H2,40,51)(H,41,47)(H,43,48)(H,44,52)(H,45,53)(H,49,50)/t29-,30-,31-,32-/m0/s1
PubChem CID11216391
ChEMBLCHEMBL420161
IUPHARN/A
BindingDB50138278
DrugBankN/A

Structure

SDF download

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

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
19493Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
19494Gastrin/cholecystokinin type B receptorP30553CckbrRattus norvegicus (Rat)452

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