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Ligand

NameCHEMBL3896533
Molecular formulaC55H76N16O13
IUPAC name(2S)-2-[[2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]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 weight1169.31
Hydrogen bond acceptor14
Hydrogen bond donor17
XlogP-1.0
SynonymsBDBM50196429
SCHEMBL13874910
Inchi KeyYKNXJAQUXMTJGB-INAOFNLRSA-N
Inchi IDInChI=1S/C55H76N16O13/c1-29(2)22-40(50(80)65-38(16-11-21-60-54(58)59-5)49(79)66-39(47(57)77)25-34-27-61-37-15-10-9-14-36(34)37)68-55(84)71-70-52(82)42(23-32-12-7-6-8-13-32)67-53(83)46(30(3)72)69-51(81)43(26-44(56)75)64-45(76)28-62-48(78)41(63-31(4)73)24-33-17-19-35(74)20-18-33/h6-10,12-15,17-20,27,29-30,38-43,46,61,72,74H,11,16,21-26,28H2,1-5H3,(H2,56,75)(H2,57,77)(H,62,78)(H,63,73)(H,64,76)(H,65,80)(H,66,79)(H,67,83)(H,69,81)(H,70,82)(H3,58,59,60)(H2,68,71,84)/t30-,38+,39+,40+,41-,42+,43+,46+/m1/s1
PubChem CID24995519
ChEMBLCHEMBL3896533
IUPHARN/A
BindingDB50196429
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
547066KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
547067KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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