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Ligand

NameCHEMBL444113
Molecular formulaC52H71N7O12S
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfophenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-7-phenylheptanoic acid
Molecular weight1018.24
Hydrogen bond acceptor12
Hydrogen bond donor9
XlogP6.9
SynonymsN/A
Inchi KeyBOFPBHQBPYQWNA-KGTLNYSFSA-N
Inchi IDInChI=1S/C52H71N7O12S/c1-6-8-22-41(57-49(65)43(59-51(67)71-52(3,4)5)29-35-25-27-38(28-26-35)72(68,69)70)47(63)54-33-45(60)56-44(30-36-32-53-40-24-16-15-21-39(36)40)50(66)58-42(23-9-7-2)48(64)55-37(31-46(61)62)20-14-13-19-34-17-11-10-12-18-34/h10-12,15-18,21,24-28,32,37,41-44,53H,6-9,13-14,19-20,22-23,29-31,33H2,1-5H3,(H,54,63)(H,55,64)(H,56,60)(H,57,65)(H,58,66)(H,59,67)(H,61,62)(H,68,69,70)/t37-,41-,42-,43-,44+/m0/s1
PubChem CID73346732
ChEMBLCHEMBL444113
IUPHARN/A
BindingDBN/A
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
28747Gastrin/cholecystokinin type B receptorP30553CckbrRattus norvegicus (Rat)452
28748Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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