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Ligand

NameCHEMBL3942065
Molecular formulaC59H91N17O16S
IUPAC name2-[4-[2-[[(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]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1326.54
Hydrogen bond acceptor22
Hydrogen bond donor15
XlogP-8.1
SynonymsN/A
Inchi KeyDWQYUMUCAKQGBU-AAMQAVQQSA-N
Inchi IDInChI=1S/C59H91N17O16S/c1-34(2)23-43(57(90)69-41(53(61)86)13-22-93-6)70-58(91)45(25-38-27-62-33-65-38)68-47(78)28-64-59(92)52(35(3)4)72-54(87)36(5)66-56(89)44(24-37-26-63-40-10-8-7-9-39(37)40)71-55(88)42(11-12-46(60)77)67-48(79)29-73-14-16-74(30-49(80)81)18-20-76(32-51(84)85)21-19-75(17-15-73)31-50(82)83/h7-10,26-27,33-36,41-45,52,63H,11-25,28-32H2,1-6H3,(H2,60,77)(H2,61,86)(H,62,65)(H,64,92)(H,66,89)(H,67,79)(H,68,78)(H,69,90)(H,70,91)(H,71,88)(H,72,87)(H,80,81)(H,82,83)(H,84,85)/t36-,41-,42-,43-,44-,45-,52-/m0/s1
PubChem CID134146298
ChEMBLCHEMBL3942065
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
548720Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
548721Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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