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Ligand

NameCHEMBL3087930
Molecular formulaC56H81N17O15
IUPAC name(2R)-N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1232.37
Hydrogen bond acceptor17
Hydrogen bond donor19
XlogP-3.8
SynonymsBDBM50442970
Inchi KeyCEWNJUYXNWFJPJ-QNDLOMJDSA-N
Inchi IDInChI=1S/C56H81N17O15/c1-29(2)22-38(49(82)64-36(16-11-21-63-55(61)62-4)48(81)65-37(46(60)79)24-31-12-7-5-8-13-31)70-56(88)73-72-53(86)39(25-32-14-9-6-10-15-32)67-52(85)42(28-74)69-50(83)40(26-43(58)77)68-54(87)45(30(3)75)71-51(84)41(27-44(59)78)66-47(80)35(57)23-33-17-19-34(76)20-18-33/h5-10,12-15,17-20,29-30,35-42,45,74-76H,11,16,21-28,57H2,1-4H3,(H2,58,77)(H2,59,78)(H2,60,79)(H,64,82)(H,65,81)(H,66,80)(H,67,85)(H,68,87)(H,69,83)(H,71,84)(H,72,86)(H3,61,62,63)(H2,70,73,88)/t30-,35-,36+,37+,38+,39+,40+,41-,42+,45+/m1/s1
PubChem CID72712017
ChEMBLCHEMBL3087930
IUPHARN/A
BindingDB50442970
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
40351KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
40352KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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