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Ligand

NameCHEMBL3977314
Molecular formulaC58H79FN16O15
IUPAC name(4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-4-amino-1-[[(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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular weight1259.36
Hydrogen bond acceptor17
Hydrogen bond donor18
XlogP-1.0
SynonymsSCHEMBL12625604
BDBM50196423
Inchi KeyBNSPMRCFHAFQER-WBDBVSIISA-N
Inchi IDInChI=1S/C58H79FN16O15/c1-29(2)22-42(52(85)67-39(14-9-21-64-57(62)63-5)50(83)69-41(49(61)82)26-34-28-65-38-13-7-6-12-37(34)38)72-58(90)75-74-55(88)44(25-33-10-8-11-35(59)23-33)71-56(89)48(30(3)76)73-54(87)45(27-46(60)79)70-51(84)40(19-20-47(80)81)68-53(86)43(66-31(4)77)24-32-15-17-36(78)18-16-32/h6-8,10-13,15-18,23,28-30,39-45,48,65,76,78H,9,14,19-22,24-27H2,1-5H3,(H2,60,79)(H2,61,82)(H,66,77)(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,89)(H,73,87)(H,74,88)(H,80,81)(H3,62,63,64)(H2,72,75,90)/t30-,39+,40+,41+,42+,43-,44+,45+,48+/m1/s1
PubChem CID25075973
ChEMBLCHEMBL3977314
IUPHARN/A
BindingDB50196423
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
536712KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
536713KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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