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Ligand

NameCHEMBL3974200
Molecular formulaC67H98N20O18S
IUPAC name2-[4-[2-[[2-[[5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyridin-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1503.7
Hydrogen bond acceptor25
Hydrogen bond donor17
XlogP-8.7
SynonymsSCHEMBL16301395
Inchi KeyJSISHTZSOBNVLA-ZWFXHIEDSA-N
Inchi IDInChI=1S/C67H98N20O18S/c1-38(2)25-48(65(103)78-46(60(69)98)15-24-106-6)80-66(104)50(27-43-30-70-37-75-43)77-53(89)32-74-67(105)59(39(3)4)83-61(99)40(5)76-64(102)49(26-42-29-71-45-10-8-7-9-44(42)45)81-63(101)47(12-13-51(68)88)79-62(100)41-11-14-52(72-28-41)82-54(90)31-73-55(91)33-84-16-18-85(34-56(92)93)20-22-87(36-58(96)97)23-21-86(19-17-84)35-57(94)95/h7-11,14,28-30,37-40,46-50,59,71H,12-13,15-27,31-36H2,1-6H3,(H2,68,88)(H2,69,98)(H,70,75)(H,73,91)(H,74,105)(H,76,102)(H,77,89)(H,78,103)(H,79,100)(H,80,104)(H,81,101)(H,83,99)(H,92,93)(H,94,95)(H,96,97)(H,72,82,90)/t40-,46-,47-,48-,49-,50-,59-/m0/s1
PubChem CID117745217
ChEMBLCHEMBL3974200
IUPHARN/A
BindingDBN/A
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
540067Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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