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Ligand

NameCHEMBL3338694
Molecular formulaC82H127N13O16
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(hexadecylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
Molecular weight1550.99
Hydrogen bond acceptor17
Hydrogen bond donor17
XlogP10.6
SynonymsBDBM50027922
Inchi KeyBJUGQFBGHVUFGJ-PJHKVYNESA-N
Inchi IDInChI=1S/C82H127N13O16/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-27-40-84-68(50(6)7)78(107)94-71(54(11)98)81(110)91-66(43-49(4)5)82(111)95-41-28-31-67(95)77(106)89-63(42-48(2)3)75(104)88-65(46-57-47-85-61-30-26-25-29-60(57)61)74(103)86-51(8)73(102)92-69(52(9)96)80(109)90-64(45-56-34-38-59(100)39-35-56)76(105)93-70(53(10)97)79(108)87-62(72(83)101)44-55-32-36-58(99)37-33-55/h25-26,29-30,32-39,47-54,62-71,84-85,96-100H,12-24,27-28,31,40-46H2,1-11H3,(H2,83,101)(H,86,103)(H,87,108)(H,88,104)(H,89,106)(H,90,109)(H,91,110)(H,92,102)(H,93,105)(H,94,107)/t51-,52+,53+,54+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
PubChem CID118715471
ChEMBLCHEMBL3338694
IUPHARN/A
BindingDB50027922
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
442673Apelin receptorP35414APLNRHomo sapiens (Human)380

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