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Ligand

NameCHEMBL385727
Molecular formulaC49H63N9O11S4
IUPAC name4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(4R)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-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 weight1082.33
Hydrogen bond acceptor14
Hydrogen bond donor9
XlogP2.8
SynonymsAc-Tyr(SO3H)-Met-Gly-Trp-Met-S-Dtc-Phe-NH2
BDBM50003663
Inchi KeyLLFOCGPJVJUFGJ-WLUVYUNNSA-N
Inchi IDInChI=1S/C49H63N9O11S4/c1-29(59)53-39(24-31-15-17-33(18-16-31)73(67,68)69)45(63)55-36(19-21-70-4)44(62)52-27-41(60)54-40(25-32-26-51-35-14-10-9-13-34(32)35)46(64)56-37(20-22-71-5)48(66)58-28-72-49(2,3)42(58)47(65)57-38(43(50)61)23-30-11-7-6-8-12-30/h6-18,26,36-40,42,51H,19-25,27-28H2,1-5H3,(H2,50,61)(H,52,62)(H,53,59)(H,54,60)(H,55,63)(H,56,64)(H,57,65)(H,67,68,69)/t36-,37-,38-,39-,40-,42+/m0/s1
PubChem CID44356086
ChEMBLCHEMBL385727
IUPHARN/A
BindingDB50003663
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
190201Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
190202Gastrin/cholecystokinin type B receptorP79266CCKBRBos taurus (Bovine)454

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