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Ligand

NameCHEMBL2370120
Molecular formulaC50H63N9O12S2
IUPAC name(3S)-3-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-3-[4-(2-carboxyethyl)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1046.22
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP1.7
SynonymsBDBM50011543
Ac-Phe(4-CH2CH2COOH)-Met-Gly-Trp-Met-Asp-Phe-NH2
Inchi KeyCEQHJGFECVLIEB-CPIGRZJLSA-N
Inchi IDInChI=1S/C50H63N9O12S2/c1-29(60)54-39(24-32-15-13-30(14-16-32)17-18-43(62)63)48(69)56-36(19-21-72-2)46(67)53-28-42(61)55-40(25-33-27-52-35-12-8-7-11-34(33)35)49(70)57-37(20-22-73-3)47(68)59-41(26-44(64)65)50(71)58-38(45(51)66)23-31-9-5-4-6-10-31/h4-16,27,36-41,52H,17-26,28H2,1-3H3,(H2,51,66)(H,53,67)(H,54,60)(H,55,61)(H,56,69)(H,57,70)(H,58,71)(H,59,68)(H,62,63)(H,64,65)/t36-,37-,38+,39+,40+,41+/m1/s1
PubChem CID73356098
ChEMBLCHEMBL2370120
IUPHARN/A
BindingDB50011543
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
40148Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
40147Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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