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Ligand

NameCHEMBL3956626
Molecular formulaC56H78N16O13
IUPAC name(2S)-2-[[2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
Molecular weight1183.34
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP-0.8
SynonymsBDBM50196464
SCHEMBL12624929
Inchi KeyQAJQTVRAXDIAKV-YHJINNEHSA-N
Inchi IDInChI=1S/C56H78N16O13/c1-30(2)23-41(50(80)65-39(17-12-22-61-55(59)60-5)49(79)66-40(48(58)78)26-35-28-62-38-16-11-10-15-37(35)38)68-56(85)71-70-52(82)42(24-33-13-8-7-9-14-33)67-53(83)47(31(3)73)69-51(81)43(27-45(57)76)64-46(77)29-72(6)54(84)44(63-32(4)74)25-34-18-20-36(75)21-19-34/h7-11,13-16,18-21,28,30-31,39-44,47,62,73,75H,12,17,22-27,29H2,1-6H3,(H2,57,76)(H2,58,78)(H,63,74)(H,64,77)(H,65,80)(H,66,79)(H,67,83)(H,69,81)(H,70,82)(H3,59,60,61)(H2,68,71,85)/t31-,39+,40+,41+,42+,43+,44-,47+/m1/s1
PubChem CID24996487
ChEMBLCHEMBL3956626
IUPHARN/A
BindingDB50196464
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
543345KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
543346KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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