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Ligand

NameCHEMBL3932563
Molecular formulaC63H98N18O17S
IUPAC name2-[4-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1411.65
Hydrogen bond acceptor23
Hydrogen bond donor16
XlogP-8.5
SynonymsN/A
Inchi KeyMTEVDMABUUVBOX-QQAYPLQKSA-N
Inchi IDInChI=1S/C63H98N18O17S/c1-37(2)26-46(61(96)74-44(57(65)92)15-25-99-6)75-62(97)48(28-41-30-66-36-70-41)73-51(84)31-69-63(98)56(38(3)4)77-58(93)39(5)71-60(95)47(27-40-29-68-43-11-8-7-10-42(40)43)76-59(94)45(13-14-49(64)82)72-50(83)12-9-16-67-52(85)32-78-17-19-79(33-53(86)87)21-23-81(35-55(90)91)24-22-80(20-18-78)34-54(88)89/h7-8,10-11,29-30,36-39,44-48,56,68H,9,12-28,31-35H2,1-6H3,(H2,64,82)(H2,65,92)(H,66,70)(H,67,85)(H,69,98)(H,71,95)(H,72,83)(H,73,84)(H,74,96)(H,75,97)(H,76,94)(H,77,93)(H,86,87)(H,88,89)(H,90,91)/t39-,44-,45-,46-,47-,48-,56-/m0/s1
PubChem CID134137917
ChEMBLCHEMBL3932563
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
550537Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
550538Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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