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Ligand

NameCHEMBL407225
Molecular formulaC67H88ClN19O12
IUPAC name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-3-ylacetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-pyridin-3-ylacetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1387.01
Hydrogen bond acceptor16
Hydrogen bond donor15
XlogP0.3
SynonymsBDBM50022918
Ac-DNal-DCpa-DPal-Ser-Arg-DPal-Leu-Arg-Pro-DAla-NH2
Inchi KeyAHPAANSMMWNOOM-TXMVLUGGSA-N
Inchi IDInChI=1S/C67H88ClN19O12/c1-37(2)30-49(58(92)81-48(17-10-28-77-67(72)73)65(99)87-29-11-18-53(87)62(96)78-38(3)56(69)90)83-63(97)54(44-14-7-25-74-34-44)85-57(91)47(16-9-27-76-66(70)71)80-61(95)52(36-88)84-64(98)55(45-15-8-26-75-35-45)86-60(94)51(32-40-20-23-46(68)24-21-40)82-59(93)50(79-39(4)89)33-41-19-22-42-12-5-6-13-43(42)31-41/h5-8,12-15,19-26,31,34-35,37-38,47-55,88H,9-11,16-18,27-30,32-33,36H2,1-4H3,(H2,69,90)(H,78,96)(H,79,89)(H,80,95)(H,81,92)(H,82,93)(H,83,97)(H,84,98)(H,85,91)(H,86,94)(H4,70,71,76)(H4,72,73,77)/t38-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
PubChem CID44374471
ChEMBLCHEMBL407225
IUPHARN/A
BindingDB50022918
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
5781Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327

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