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Ligand

NameCHEMBL98631
Molecular formulaC44H55N7O12S
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[5-[3-(4-sulfooxyphenyl)propanoylamino]pentanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
Molecular weight906.021
Hydrogen bond acceptor12
Hydrogen bond donor9
XlogP2.8
SynonymsBDBM50004485
Inchi KeyCMYDNIJMVCZZQK-BQYLNSIHSA-N
Inchi IDInChI=1S/C44H55N7O12S/c1-27(2)22-35(42(57)51-37(25-40(54)55)44(59)49-34(41(45)56)23-29-10-4-3-5-11-29)50-43(58)36(24-30-26-47-33-13-7-6-12-32(30)33)48-39(53)14-8-9-21-46-38(52)20-17-28-15-18-31(19-16-28)63-64(60,61)62/h3-7,10-13,15-16,18-19,26-27,34-37,47H,8-9,14,17,20-25H2,1-2H3,(H2,45,56)(H,46,52)(H,48,53)(H,49,59)(H,50,58)(H,51,57)(H,54,55)(H,60,61,62)/t34-,35-,36-,37-/m0/s1
PubChem CID15667019
ChEMBLCHEMBL98631
IUPHARN/A
BindingDB50004485
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
45832Cholecystokinin receptor type AQ63931CCKARCavia porcellus (Guinea pig)430
45833Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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