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Ligand

NameCHEMBL265169
Molecular formulaC63H79ClN14O14
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(6R,9R,12S,15S)-15-[(2R)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12-(2-methylpropyl)-3,7,10,13-tetraoxo-9-(pyridin-3-ylmethyl)-2,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-trien-6-yl]amino]-4-oxobutanoic acid
Molecular weight1291.86
Hydrogen bond acceptor16
Hydrogen bond donor12
XlogP1.6
SynonymsBDBM50085714
Cyclo (5-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu, D Pal, Leu, Amp, Pro, D Ala]GnRH
Inchi KeyAXSNBGVNNQNRRU-YOXLSHQNSA-N
Inchi IDInChI=1S/C63H79ClN14O14/c1-6-43(69-36(5)79)55(84)73-46(27-37-13-17-41(64)18-14-37)58(87)75-48(30-40-11-8-24-67-33-40)60(89)76-49(31-53(81)82)61(90)71-44-21-22-52(80)70-42-19-15-38(16-20-42)28-50(63(92)78-25-9-12-51(78)62(91)68-35(4)54(65)83)77-57(86)45(26-34(2)3)72-59(88)47(74-56(44)85)29-39-10-7-23-66-32-39/h7-8,10-11,13-20,23-24,32-35,43-51H,6,9,12,21-22,25-31H2,1-5H3,(H2,65,83)(H,68,91)(H,69,79)(H,70,80)(H,71,90)(H,72,88)(H,73,84)(H,74,85)(H,75,87)(H,76,89)(H,77,86)(H,81,82)/t35-,43-,44+,45-,46-,47+,48-,49-,50-,51+/m0/s1
PubChem CID44378834
ChEMBLCHEMBL265169
IUPHARN/A
BindingDB50085714
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
17041Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327

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