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Ligand

NameCHEMBL411197
Molecular formulaC64H85FN14O13
IUPAC name(3S,6R,9S,12R,15R,23R)-15-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-[(4-hydroxyphenyl)methyl]-9,12-dimethyl-6-(2-methylpropyl)-2,5,8,11,14,17,22-heptaoxo-1,4,7,10,13,18,21-heptazabicyclo[21.3.0]hexacosane-20-carboxamide
Molecular weight1277.47
Hydrogen bond acceptor15
Hydrogen bond donor13
XlogP1.4
SynonymsBDBM50085707
Cyclo (4-10) [Ac-Delta Pro, D Fpa, D Trp, Asp, MeTyr, D Nal, Leu, Lys, Pro, Dpr]GnRH
Inchi KeyALUNLKNEIZXBJU-MUJGHXNLSA-N
Inchi IDInChI=1S/C64H85FN14O13/c1-35(2)28-46-56(85)71-45(14-8-9-25-66)62(91)79-27-11-16-52(79)61(90)76-50(54(67)83)34-69-53(82)31-49(59(88)77-64(5,32-39-19-23-42(81)24-20-39)63(92)70-36(3)55(84)72-46)74-58(87)48(30-40-33-68-44-13-7-6-12-43(40)44)73-57(86)47(29-38-17-21-41(65)22-18-38)75-60(89)51-15-10-26-78(51)37(4)80/h6-7,12-13,17-24,33,35-36,45-52,68,81H,8-11,14-16,25-32,34,66H2,1-5H3,(H2,67,83)(H,69,82)(H,70,92)(H,71,85)(H,72,84)(H,73,86)(H,74,87)(H,75,89)(H,76,90)(H,77,88)/t36-,45-,46+,47-,48-,49+,50?,51-,52+,64+/m0/s1
PubChem CID44378890
ChEMBLN/A
IUPHARN/A
BindingDB50085707
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
8582Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327

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