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Ligand

NameCHEMBL413654
Molecular formulaC97H126N20O32S
IUPAC name(4S)-4-amino-5-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
Molecular weight2116.24
Hydrogen bond acceptor34
Hydrogen bond donor27
XlogP-3.9
Synonyms2-[2-(2-{2-[2-{2-[2-(2-Amino-3-phenyl-propionylamino)-3-carboxy-propionylamino]-4-methylsulfanyl-butyrylamino}-3-(1H-indol-3-yl)-propionylamino]-acetylamino}-4-methylsulfanyl-butyrylamino)-3-(4-sulfo-phenyl)-propionylamino]-succinic acid(gastrin)(Glu-Gly-
BDBM50026690
Inchi KeyAOXOCDRNSPFDPE-UKEONUMOSA-N
Inchi IDInChI=1S/C97H126N20O32S/c1-49(2)39-68(114-95(147)71(43-54-46-101-60-18-11-9-16-57(54)60)116-97(149)73-19-12-37-117(73)75(120)48-103-85(137)58(98)24-30-76(121)122)93(145)110-65(29-35-81(131)132)91(143)109-64(28-34-80(129)130)90(142)108-63(27-33-79(127)128)89(141)107-62(26-32-78(125)126)88(140)106-61(25-31-77(123)124)87(139)104-50(3)84(136)113-69(41-52-20-22-55(118)23-21-52)86(138)102-47-74(119)105-70(42-53-45-100-59-17-10-8-15-56(53)59)94(146)111-66(36-38-150-4)92(144)115-72(44-82(133)134)96(148)112-67(83(99)135)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,58,61-73,100-101,118H,12,19,24-44,47-48,98H2,1-4H3,(H2,99,135)(H,102,138)(H,103,137)(H,104,139)(H,105,119)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,145)(H,111,146)(H,112,148)(H,113,136)(H,114,147)(H,115,144)(H,116,149)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t50-,58+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71+,72-,73+/m1/s1
PubChem CID44288444
ChEMBLCHEMBL413654
IUPHARN/A
BindingDB50026690
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
10683Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
10681Gastrin/cholecystokinin type B receptorP30553CckbrRattus norvegicus (Rat)452
10682Gastrin/cholecystokinin type B receptorP32239CCKBRHomo sapiens (Human)447

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