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Ligand

NameCHEMBL44345
Molecular formulaC27H38N6O8S
IUPAC name(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight606.695
Hydrogen bond acceptor9
Hydrogen bond donor7
XlogP0.3
SynonymsBDBM50026298
3-{2-[2-(2-tert-Butoxycarbonylamino-acetylamino)-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid
Inchi KeyJHECZIRGDUWXEY-UFYCRDLUSA-N
Inchi IDInChI=1S/C27H38N6O8S/c1-27(2,3)41-26(40)30-14-21(34)31-20(11-15-13-29-17-8-6-5-7-16(15)17)25(39)32-18(9-10-42-4)24(38)33-19(23(28)37)12-22(35)36/h5-8,13,18-20,29H,9-12,14H2,1-4H3,(H2,28,37)(H,30,40)(H,31,34)(H,32,39)(H,33,38)(H,35,36)/t18-,19-,20-/m0/s1
PubChem CID44288445
ChEMBLCHEMBL44345
IUPHARN/A
BindingDB50026298
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
150869Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
150871Gastrin/cholecystokinin type B receptorP30553CckbrRattus norvegicus (Rat)452
150870Histamine H2 receptorP25102Hrh2Rattus norvegicus (Rat)358

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