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Ligand

NameCHEMBL3938759
Molecular formulaC60H78N16O13
IUPAC name(2S)-2-[[2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-oxobutan-2-yl]butanediamide
Molecular weight1231.38
Hydrogen bond acceptor14
Hydrogen bond donor17
XlogP1.1
SynonymsBDBM50196434
SCHEMBL12624930
Inchi KeyLNIKCJTWMKURPI-CGEFZVLASA-N
Inchi IDInChI=1S/C60H78N16O13/c1-32(2)26-45(54(84)69-43(20-13-25-65-59(63)64-5)53(83)70-44(51(62)81)29-37-31-66-41-18-11-9-16-39(37)41)73-60(89)76-75-57(87)47(27-35-14-7-6-8-15-35)72-58(88)50(33(3)77)74-56(86)48(30-49(61)80)71-52(82)40-17-10-12-19-42(40)68-55(85)46(67-34(4)78)28-36-21-23-38(79)24-22-36/h6-12,14-19,21-24,31-33,43-48,50,66,77,79H,13,20,25-30H2,1-5H3,(H2,61,80)(H2,62,81)(H,67,78)(H,68,85)(H,69,84)(H,70,83)(H,71,82)(H,72,88)(H,74,86)(H,75,87)(H3,63,64,65)(H2,73,76,89)/t33-,43+,44+,45+,46-,47+,48+,50+/m1/s1
PubChem CID25075978
ChEMBLCHEMBL3938759
IUPHARN/A
BindingDB50196434
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
541000KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
541001KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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