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Ligand

NameCHEMBL439697
Molecular formulaC91H124ClN25O13
IUPAC name(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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-[6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoylamino]phenyl]propanoyl]amino]-3-[4-[6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(1R)-1-aminoethyl]pyrrolidine-2-carboxamide
Molecular weight1811.6
Hydrogen bond acceptor24
Hydrogen bond donor20
XlogP7.1
SynonymsN/A
Inchi KeyABHNSDNOKKKRCF-NPDLILCASA-N
Inchi IDInChI=1S/C91H124ClN25O13/c1-54(2)45-69(79(122)104-68(22-13-16-41-97-55(3)4)87(130)117-44-18-23-76(117)86(129)100-56(5)93)105-81(124)72(48-59-29-36-66(37-30-59)102-77(120)24-9-7-14-42-98-90-111-88(94)113-115-90)107-83(126)73(49-60-31-38-67(39-32-60)103-78(121)25-10-8-15-43-99-91-112-89(95)114-116-91)109-85(128)75(53-118)110-84(127)74(51-62-19-17-40-96-52-62)108-82(125)71(47-58-27-34-65(92)35-28-58)106-80(123)70(101-57(6)119)50-61-26-33-63-20-11-12-21-64(63)46-61/h11-12,17,19-21,26-40,46,52,54-56,68-76,97,118H,7-10,13-16,18,22-25,41-45,47-51,53,93H2,1-6H3,(H,100,129)(H,101,119)(H,102,120)(H,103,121)(H,104,122)(H,105,124)(H,106,123)(H,107,126)(H,108,125)(H,109,128)(H,110,127)(H4,94,98,111,113,115)(H4,95,99,112,114,116)/t56-,68+,69+,70-,71-,72-,73+,74-,75+,76+/m1/s1
PubChem CID44323588
ChEMBLCHEMBL439697
IUPHARN/A
BindingDBN/A
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
864Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327

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