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Ligand

NameCHEMBL2151649
Molecular formulaC58H85N17O14
IUPAC name(2S)-N-[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-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-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1244.42
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-1.8
SynonymsBDBM50392408
Inchi KeyMBFRSORKHTYFNW-KCFGJDGESA-N
Inchi IDInChI=1S/C58H85N17O14/c1-6-32(4)47(73-53(85)43(29-46(61)79)68-49(81)37(59)25-35-19-21-36(77)22-20-35)56(88)70-42(28-45(60)78)52(84)71-44(30-76)54(86)69-41(27-34-16-11-8-12-17-34)55(87)74-75-58(89)72-40(24-31(2)3)51(83)66-38(18-13-23-65-57(63)64-5)50(82)67-39(48(62)80)26-33-14-9-7-10-15-33/h7-12,14-17,19-22,31-32,37-44,47,76-77H,6,13,18,23-30,59H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,80)(H,66,83)(H,67,82)(H,68,81)(H,69,86)(H,70,88)(H,71,84)(H,73,85)(H,74,87)(H3,63,64,65)(H2,72,75,89)/t32-,37+,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1
PubChem CID71460218
ChEMBLCHEMBL2151649
IUPHARN/A
BindingDB50392408
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
201328KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
201329KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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