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Ligand

NameCHEMBL407530
Molecular formulaC48H61N9O11S3
IUPAC name4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-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 weight1036.25
Hydrogen bond acceptor13
Hydrogen bond donor9
XlogP1.8
SynonymsBDBM50003662
4-{2-Acetylamino-2-[1-({[1-{1-[2-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-pyrrolidine-1-carbonyl]-3-methylsulfanyl-propylcarbamoyl}-2-(1H-indol-3-yl)-ethylcarbamoyl]-methyl}-carbamoyl)-3-methylsulfanyl-propylcarbamoyl]-ethyl}-benzenesulfonic acid
Inchi KeyBSPMORCHLADYIU-SKGSPYGFSA-N
Inchi IDInChI=1S/C48H61N9O11S3/c1-29(58)52-39(25-31-15-17-33(18-16-31)71(66,67)68)45(62)54-36(19-22-69-2)44(61)51-28-42(59)53-40(26-32-27-50-35-13-8-7-12-34(32)35)46(63)55-37(20-23-70-3)48(65)57-21-9-14-41(57)47(64)56-38(43(49)60)24-30-10-5-4-6-11-30/h4-8,10-13,15-18,27,36-41,50H,9,14,19-26,28H2,1-3H3,(H2,49,60)(H,51,61)(H,52,58)(H,53,59)(H,54,62)(H,55,63)(H,56,64)(H,66,67,68)/t36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID44356079
ChEMBLCHEMBL407530
IUPHARN/A
BindingDB50003662
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
31895Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
31894Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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