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Ligand

NameCHEMBL3976771
Molecular formulaC62H96N18O17S
IUPAC name2-[4-[2-[[3-[[(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]amino]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1397.62
Hydrogen bond acceptor23
Hydrogen bond donor16
XlogP-8.9
SynonymsN/A
Inchi KeyOKVBZLIYEWXGDZ-RQEMYVTLSA-N
Inchi IDInChI=1S/C62H96N18O17S/c1-36(2)25-45(60(95)73-43(56(64)91)14-24-98-6)74-61(96)47(27-40-29-65-35-69-40)72-50(83)30-68-62(97)55(37(3)4)76-57(92)38(5)70-59(94)46(26-39-28-67-42-10-8-7-9-41(39)42)75-58(93)44(11-12-48(63)81)71-49(82)13-15-66-51(84)31-77-16-18-78(32-52(85)86)20-22-80(34-54(89)90)23-21-79(19-17-77)33-53(87)88/h7-10,28-29,35-38,43-47,55,67H,11-27,30-34H2,1-6H3,(H2,63,81)(H2,64,91)(H,65,69)(H,66,84)(H,68,97)(H,70,94)(H,71,82)(H,72,83)(H,73,95)(H,74,96)(H,75,93)(H,76,92)(H,85,86)(H,87,88)(H,89,90)/t38-,43-,44-,45-,46-,47-,55-/m0/s1
PubChem CID134151766
ChEMBLCHEMBL3976771
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
550889Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
550890Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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