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Ligand

NameCHEMBL2112635
Molecular formulaC47H58N8O13S2
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[(1S,2S)-2-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]cyclohexyl]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight1007.14
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP2.3
SynonymsBDBM50406690
Inchi KeyJUBPZDPAPFCWGE-LTDQXZOTSA-N
Inchi IDInChI=1S/C47H58N8O13S2/c1-69-20-19-35(43(60)54-39(25-41(57)58)46(63)53-36(42(48)59)21-27-9-3-2-4-10-27)52-45(62)38(23-30-26-49-34-14-8-6-12-32(30)34)50-40(56)24-29-11-5-7-13-33(29)51-44(61)37(55-47(64)65)22-28-15-17-31(18-16-28)70(66,67)68/h2-4,6,8-10,12,14-18,26,29,33,35-39,49,55H,5,7,11,13,19-25H2,1H3,(H2,48,59)(H,50,56)(H,51,61)(H,52,62)(H,53,63)(H,54,60)(H,57,58)(H,64,65)(H,66,67,68)/t29-,33-,35-,36-,37-,38-,39-/m0/s1
PubChem CID71456223
ChEMBLCHEMBL2112635
IUPHARN/A
BindingDB50406690
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
159968Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
159967Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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