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Ligand

NameCHEMBL2151645
Molecular formulaC64H85N17O14
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-[[3-[[(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]amino]-3-oxopropanoyl]amino]-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1316.49
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-1.2
SynonymsBDBM50392404
Inchi KeyBZWGHGZDOIBQJC-NACYWAAHSA-N
Inchi IDInChI=1S/C64H85N17O14/c1-35(2)25-46(59(91)74-44(19-12-24-71-64(69)70-3)58(90)75-45(56(68)88)27-36-13-6-4-7-14-36)73-54(86)32-55(87)80-53(28-37-15-8-5-9-16-37)81-63(95)50(34-82)79-62(94)49(31-52(67)85)78-60(92)47(29-39-33-72-43-18-11-10-17-41(39)43)77-61(93)48(30-51(66)84)76-57(89)42(65)26-38-20-22-40(83)23-21-38/h4-11,13-18,20-23,33,35,42,44-50,53,72,82-83H,12,19,24-32,34,65H2,1-3H3,(H2,66,84)(H2,67,85)(H2,68,88)(H,73,86)(H,74,91)(H,75,90)(H,76,89)(H,77,93)(H,78,92)(H,79,94)(H,80,87)(H,81,95)(H3,69,70,71)/t42-,44+,45+,46+,47+,48+,49+,50+,53+/m1/s1
PubChem CID71461937
ChEMBLCHEMBL2151645
IUPHARN/A
BindingDB50392404
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
36834KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
36835KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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