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Ligand

NameCHEMBL2151647
Molecular formulaC55H79N17O15
IUPAC name(2S)-N-[(2S)-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-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1218.34
Hydrogen bond acceptor17
Hydrogen bond donor19
XlogP-4.2
SynonymsBDBM50392406
Inchi KeyJBXOMEGEUQIXCM-NBGSORJVSA-N
Inchi IDInChI=1S/C55H79N17O15/c1-29(2)21-37(48(81)63-35(15-10-20-62-54(60)61-3)47(80)64-36(45(59)78)23-30-11-6-4-7-12-30)70-55(87)72-71-53(86)38(24-31-13-8-5-9-14-31)66-51(84)41(27-73)69-50(83)40(26-44(58)77)67-52(85)42(28-74)68-49(82)39(25-43(57)76)65-46(79)34(56)22-32-16-18-33(75)19-17-32/h4-9,11-14,16-19,29,34-42,73-75H,10,15,20-28,56H2,1-3H3,(H2,57,76)(H2,58,77)(H2,59,78)(H,63,81)(H,64,80)(H,65,79)(H,66,84)(H,67,85)(H,68,82)(H,69,83)(H,71,86)(H3,60,61,62)(H2,70,72,87)/t34-,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1
PubChem CID71456525
ChEMBLCHEMBL2151647
IUPHARN/A
BindingDB50392406
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
147149KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
147150KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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