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Ligand

NameCHEMBL3985323
Molecular formulaC56H78N16O13
IUPAC name(2S)-2-[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-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 weight1183.34
Hydrogen bond acceptor14
Hydrogen bond donor17
XlogP-1.1
SynonymsBDBM50196433
SCHEMBL12624947
Inchi KeyCCNHAEHVXAPUDE-HTRJDKQHSA-N
Inchi IDInChI=1S/C56H78N16O13/c1-30(2)24-41(51(81)66-39(16-11-22-62-55(59)60-5)50(80)67-40(48(58)78)27-35-29-63-38-15-10-9-14-37(35)38)69-56(85)72-71-53(83)43(25-33-12-7-6-8-13-33)68-54(84)47(31(3)73)70-52(82)44(28-45(57)76)65-46(77)21-23-61-49(79)42(64-32(4)74)26-34-17-19-36(75)20-18-34/h6-10,12-15,17-20,29-31,39-44,47,63,73,75H,11,16,21-28H2,1-5H3,(H2,57,76)(H2,58,78)(H,61,79)(H,64,74)(H,65,77)(H,66,81)(H,67,80)(H,68,84)(H,70,82)(H,71,83)(H3,59,60,62)(H2,69,72,85)/t31-,39+,40+,41+,42-,43+,44+,47+/m1/s1
PubChem CID24993005
ChEMBLCHEMBL3985323
IUPHARN/A
BindingDB50196433
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
536983KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
536984KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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