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Ligand

NameCHEMBL3272879
Molecular formulaC66H88N14O15
IUPAC nameacetic acid;benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
Molecular weight1317.51
Hydrogen bond acceptor16
Hydrogen bond donor15
XlogPNone
SynonymsBUHJQXZNXMNPLP-AWBXSXTISA-N
Nalpha -benzyloxycarbonyl-L-glutaminyl-L-tryptophyl-L-seryl-L-tyrosyl-D-phenylalanyl-L-leucyl-L-arginyl-L-proline N-ethylamide acetate salt
Inchi KeyBUHJQXZNXMNPLP-AWBXSXTISA-N
Inchi IDInChI=1S/C64H84N14O13.C2H4O2/c1-4-68-61(88)53-22-14-30-78(53)62(89)47(21-13-29-69-63(66)67)71-56(83)48(31-38(2)3)72-57(84)49(32-39-15-7-5-8-16-39)73-58(85)50(33-40-23-25-43(80)26-24-40)74-60(87)52(36-79)76-59(86)51(34-42-35-70-45-20-12-11-19-44(42)45)75-55(82)46(27-28-54(65)81)77-64(90)91-37-41-17-9-6-10-18-41;1-2(3)4/h5-12,15-20,23-26,35,38,46-53,70,79-80H,4,13-14,21-22,27-34,36-37H2,1-3H3,(H2,65,81)(H,68,88)(H,71,83)(H,72,84)(H,73,85)(H,74,87)(H,75,82)(H,76,86)(H,77,90)(H4,66,67,69);1H3,(H,3,4)/t46-,47-,48-,49+,50-,51-,52-,53-;/m0./s1
PubChem CID86735995
ChEMBLCHEMBL3272879
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.
Partition coefficient log P of this ligand is not available.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
33079Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327

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