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Ligand

NameBDBM50022926
Molecular formulaC68H87ClN20O12
IUPAC name(3S,6S,9S,12S,15S,20S,23S)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-3-ylacetyl]amino]-3,12-bis(3-carbamimidamidopropyl)-6-(2-methylpropyl)-2,5,8,11,14,17,22-heptaoxo-9-pyridin-3-yl-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide
Molecular weight1412.02
Hydrogen bond acceptor16
Hydrogen bond donor17
XlogP0.4
SynonymsAc-DNal-DCpa-DPal-c[Asp-Arg-DPal-Leu-Arg-Pro-Dpr]-NH2
Inchi KeyBCDOFJJBMMNYAV-GCWQVHQSSA-N
Inchi IDInChI=1S/C68H87ClN20O12/c1-37(2)29-48-59(94)82-47(16-9-27-78-68(73)74)66(101)89-28-10-17-53(89)63(98)86-52(57(70)92)36-79-54(91)33-51(61(96)81-46(15-8-26-77-67(71)72)58(93)87-55(64(99)84-48)43-13-6-24-75-34-43)85-65(100)56(44-14-7-25-76-35-44)88-62(97)50(31-39-19-22-45(69)23-20-39)83-60(95)49(80-38(3)90)32-40-18-21-41-11-4-5-12-42(41)30-40/h4-7,11-14,18-25,30,34-35,37,46-53,55-56H,8-10,15-17,26-29,31-33,36H2,1-3H3,(H2,70,92)(H,79,91)(H,80,90)(H,81,96)(H,82,94)(H,83,95)(H,84,99)(H,85,100)(H,86,98)(H,87,93)(H,88,97)(H4,71,72,77)(H4,73,74,78)/t46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1
PubChem CID91929027
ChEMBLCHEMBL414149
IUPHARN/A
BindingDB50022926
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
20078Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327

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