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Ligand

NameCHEMBL407023
Molecular formulaC64H103N21O13
IUPAC name(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-[[butylamino-(cyanoamino)methylidene]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Molecular weight1374.66
Hydrogen bond acceptor18
Hydrogen bond donor18
XlogP-1.0
SynonymsBDBM50007954
pGlu-His-DHar(bCN)-Ser-Tyr-DArg-Leu-ILys-Pro-DAla-NH2
Inchi KeyAMKZOUFNTFUDBV-ZIXRLVEISA-N
Inchi IDInChI=1S/C64H103N21O13/c1-7-8-25-72-64(74-35-65)73-27-12-9-15-43(78-59(95)49(32-41-33-69-36-75-41)83-56(92)45-23-24-52(88)77-45)55(91)84-50(34-86)60(96)82-48(31-40-19-21-42(87)22-20-40)58(94)79-44(17-13-28-71-63(67)68)54(90)81-47(30-37(2)3)57(93)80-46(16-10-11-26-70-38(4)5)62(98)85-29-14-18-51(85)61(97)76-39(6)53(66)89/h19-22,33,36-39,43-51,70,86-87H,7-18,23-32,34H2,1-6H3,(H2,66,89)(H,69,75)(H,76,97)(H,77,88)(H,78,95)(H,79,94)(H,80,93)(H,81,90)(H,82,96)(H,83,92)(H,84,91)(H4,67,68,71)(H2,72,73,74)/t39-,43-,44-,45+,46+,47+,48+,49+,50+,51+/m1/s1
PubChem CID44316687
ChEMBLCHEMBL407023
IUPHARN/A
BindingDB50007954
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
9008Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327
9009Gonadotropin-releasing hormone receptorP30968GNRHRHomo sapiens (Human)328

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