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Ligand

NameCHEMBL505216
Molecular formulaC56H87N17O13S2
IUPAC name(2S)-2-[6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoylamino]-N-[(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]pentanediamide
Molecular weight1270.54
Hydrogen bond acceptor17
Hydrogen bond donor17
XlogP-1.6
SynonymsBDBM50279042
(2S)-N1-((5S,8S,11S,17S,20S,23S)-11-((1H-imidazol-5-yl)methyl)-5-carbamoyl-24-(1H-indol-3-yl)-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazatetracosan-23-yl)-2-(6-(2-(2-(2-aminoacetamido)acetamido)-3-mercaptoprop
Inchi KeyINLKEFUSDQOKIO-CJRJCTNQSA-N
Inchi IDInChI=1S/C56H87N17O13S2/c1-30(2)20-39(54(84)70-37(49(59)79)17-19-88-6)71-55(85)41(22-34-25-60-29-65-34)68-47(78)27-64-56(86)48(31(3)4)73-50(80)32(5)66-53(83)40(21-33-24-62-36-13-10-9-12-35(33)36)72-52(82)38(15-16-43(58)74)67-44(75)14-8-7-11-18-61-51(81)42(28-87)69-46(77)26-63-45(76)23-57/h9-10,12-13,24-25,29-32,37-42,48,62,87H,7-8,11,14-23,26-28,57H2,1-6H3,(H2,58,74)(H2,59,79)(H,60,65)(H,61,81)(H,63,76)(H,64,86)(H,66,83)(H,67,75)(H,68,78)(H,69,77)(H,70,84)(H,71,85)(H,72,82)(H,73,80)/t32-,37-,38-,39-,40-,41-,42?,48-/m0/s1
PubChem CID44592745
ChEMBLN/A
IUPHARN/A
BindingDB50279042
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
137372Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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