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Ligand

NameCHEMBL3904889
Molecular formulaC56H78N16O13
IUPAC name(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]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 weight1183.34
Hydrogen bond acceptor14
Hydrogen bond donor17
XlogP-0.6
SynonymsBDBM50196425
Inchi KeyJXBWAELETYVLOH-HEWILHAVSA-N
Inchi IDInChI=1S/C56H78N16O13/c1-29(2)23-41(51(81)65-39(17-12-22-61-55(59)60-6)49(79)66-40(47(58)77)26-35-28-62-38-16-11-10-15-37(35)38)69-56(85)72-71-53(83)43(24-33-13-8-7-9-14-33)68-54(84)46(31(4)73)70-52(82)44(27-45(57)76)67-48(78)30(3)63-50(80)42(64-32(5)74)25-34-18-20-36(75)21-19-34/h7-11,13-16,18-21,28-31,39-44,46,62,73,75H,12,17,22-27H2,1-6H3,(H2,57,76)(H2,58,77)(H,63,80)(H,64,74)(H,65,81)(H,66,79)(H,67,78)(H,68,84)(H,70,82)(H,71,83)(H3,59,60,61)(H2,69,72,85)/t30-,31-,39+,40+,41+,42-,43+,44+,46+/m1/s1
PubChem CID134135834
ChEMBLCHEMBL3904889
IUPHARN/A
BindingDB50196425
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
549936KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
549937KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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