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Ligand

NameCHEMBL2079604
Molecular formulaC48H59N9O12S2
IUPAC name4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid
Molecular weight1018.17
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP1.5
SynonymsBDBM50406493
Inchi KeyKMBZDSDELKUPOP-WYLITWLFSA-N
Inchi IDInChI=1S/C48H59N9O12S2/c1-27(58)52-37(22-29-13-15-30(16-14-29)48(68)69)45(65)54-34(17-19-70-2)43(63)51-26-40(59)53-38(23-31-25-50-33-12-8-7-11-32(31)33)46(66)55-35(18-20-71-3)44(64)57-39(24-41(60)61)47(67)56-36(42(49)62)21-28-9-5-4-6-10-28/h4-16,25,34-39,50H,17-24,26H2,1-3H3,(H2,49,62)(H,51,63)(H,52,58)(H,53,59)(H,54,65)(H,55,66)(H,56,67)(H,57,64)(H,60,61)(H,68,69)/t34-,35-,36-,37+,38-,39-/m0/s1
PubChem CID14888706
ChEMBLCHEMBL2079604
IUPHARN/A
BindingDB50406493
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
172525Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
172524Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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