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Ligand

NameCHEMBL265020
Molecular formulaC83H103ClN18O18
IUPAC namepropan-2-yl 3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylamino]propanoate
Molecular weight1676.3
Hydrogen bond acceptor20
Hydrogen bond donor16
XlogP2.7
SynonymsBDBM50170768
Inchi KeyATBNDKUGTNWRBY-DNNNKYRUSA-N
Inchi IDInChI=1S/C83H103ClN18O18/c1-45(2)34-59(73(109)97-66(43-101(7)33-30-70(106)120-46(3)4)81(117)102-32-11-15-68(102)80(116)88-47(5)71(85)107)92-75(111)62(37-51-21-28-58(29-22-51)91-82(86)118)94-77(113)63(38-50-19-26-57(27-20-50)90-72(108)65-41-69(105)100-83(119)99-65)96-79(115)67(44-103)98-78(114)64(40-53-12-10-31-87-42-53)95-76(112)61(36-49-17-24-56(84)25-18-49)93-74(110)60(89-48(6)104)39-52-16-23-54-13-8-9-14-55(54)35-52/h8-10,12-14,16-29,31,35,42,45-47,59-68,103H,11,15,30,32-34,36-41,43-44H2,1-7H3,(H2,85,107)(H,88,116)(H,89,104)(H,90,108)(H,92,111)(H,93,110)(H,94,113)(H,95,112)(H,96,115)(H,97,109)(H,98,114)(H3,86,91,118)(H2,99,100,105,119)/t47-,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+/m1/s1
PubChem CID44398135
ChEMBLCHEMBL265020
IUPHARN/A
BindingDB50170768
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
13796Gonadotropin-releasing hormone receptorP30968GNRHRHomo sapiens (Human)328

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