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Ligand

NameCHEMBL2151643
Molecular formulaC64H85N17O13S
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]amino]-2-oxoethyl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]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 weight1332.55
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-0.8
SynonymsBDBM50392402
Inchi KeyPXFFUPQUPMYUML-OPOFVLAOSA-N
Inchi IDInChI=1S/C64H85N17O13S/c1-35(2)25-46(58(90)75-44(19-12-24-71-64(69)70-3)57(89)76-45(55(68)87)27-36-13-6-4-7-14-36)74-54(86)33-73-63(95)50(28-37-15-8-5-9-16-37)80-62(94)51(34-82)81-61(93)49(31-53(67)85)79-59(91)47(29-39-32-72-43-18-11-10-17-41(39)43)78-60(92)48(30-52(66)84)77-56(88)42(65)26-38-20-22-40(83)23-21-38/h4-11,13-18,20-23,32,35,42,44-51,72,82-83H,12,19,24-31,33-34,65H2,1-3H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,73,95)(H,74,86)(H,75,90)(H,76,89)(H,77,88)(H,78,92)(H,79,91)(H,80,94)(H,81,93)(H3,69,70,71)/t42-,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
PubChem CID71454755
ChEMBLCHEMBL2151643
IUPHARN/A
BindingDB50392402
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
271173KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
271174KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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