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Ligand

NameCHEMBL263155
Molecular formulaC47H61N9O11S3
IUPAC name4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-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]benzenesulfonic acid
Molecular weight1024.24
Hydrogen bond acceptor13
Hydrogen bond donor10
XlogP1.8
Synonyms4-{2-Acetylamino-2-[1-({[1-{1-[1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-1-methyl-ethylcarbamoyl]-3-methylsulfanyl-propylcarbamoyl}-2-(1H-indol-3-yl)-ethylcarbamoyl]-methyl}-carbamoyl)-3-methylsulfanyl-propylcarbamoyl]-ethyl}-benzenesulfonic acid
BDBM50003664
Inchi KeyQJCFWBXOMSRIGT-MQDBWYGVSA-N
Inchi IDInChI=1S/C47H61N9O11S3/c1-28(57)51-38(24-30-15-17-32(18-16-30)70(65,66)67)43(61)53-35(19-21-68-4)42(60)50-27-40(58)52-39(25-31-26-49-34-14-10-9-13-33(31)34)44(62)54-36(20-22-69-5)45(63)56-47(2,3)46(64)55-37(41(48)59)23-29-11-7-6-8-12-29/h6-18,26,35-39,49H,19-25,27H2,1-5H3,(H2,48,59)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,54,62)(H,55,64)(H,56,63)(H,65,66,67)/t35-,36-,37-,38-,39-/m0/s1
PubChem CID44356242
ChEMBLCHEMBL263155
IUPHARN/A
BindingDB50003664
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
279550Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
279551Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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