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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 394.3
BDBM362842

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM362842
PNG
((R)-(8-methyl-3-(5- methylfuran-2-yl)-5,6-dihydro-...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1ccc(C)o1)C(=O)c1cc(F)c(F)c(F)c1F |r|
Show InChI InChI=1S/C18H14F4N4O2/c1-8-3-4-12(28-8)17-24-23-16-9(2)25(5-6-26(16)17)18(27)10-7-11(19)14(21)15(22)13(10)20/h3-4,7,9H,5-6H2,1-2H3/t9-/m1/s1
PDB

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US Patent
52n/an/an/an/an/an/an/an/a



OGED SA

US Patent


Assay Description
The ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vitro ra...


US Patent US9840508 (2017)


BindingDB Entry DOI: 10.7270/Q2SQ92P6
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM362842
PNG
((R)-(8-methyl-3-(5- methylfuran-2-yl)-5,6-dihydro-...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1ccc(C)o1)C(=O)c1cc(F)c(F)c(F)c1F |r|
Show InChI InChI=1S/C18H14F4N4O2/c1-8-3-4-12(28-8)17-24-23-16-9(2)25(5-6-26(16)17)18(27)10-7-11(19)14(21)15(22)13(10)20/h3-4,7,9H,5-6H2,1-2H3/t9-/m1/s1
PDB

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52n/an/an/an/an/an/an/an/a



OGED SA

US Patent


Assay Description
The ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vitro ra...


US Patent US9840508 (2017)


BindingDB Entry DOI: 10.7270/Q2SQ92P6
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM362842
PNG
((R)-(8-methyl-3-(5- methylfuran-2-yl)-5,6-dihydro-...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1ccc(C)o1)C(=O)c1cc(F)c(F)c(F)c1F |r|
Show InChI InChI=1S/C18H14F4N4O2/c1-8-3-4-12(28-8)17-24-23-16-9(2)25(5-6-26(16)17)18(27)10-7-11(19)14(21)15(22)13(10)20/h3-4,7,9H,5-6H2,1-2H3/t9-/m1/s1
PDB

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3.00E+4n/an/an/an/an/an/an/an/a



OGED SA

US Patent


Assay Description
The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 receptor. Membra...


US Patent US9840508 (2017)


BindingDB Entry DOI: 10.7270/Q2SQ92P6
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM362842
PNG
((R)-(8-methyl-3-(5- methylfuran-2-yl)-5,6-dihydro-...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1ccc(C)o1)C(=O)c1cc(F)c(F)c(F)c1F |r|
Show InChI InChI=1S/C18H14F4N4O2/c1-8-3-4-12(28-8)17-24-23-16-9(2)25(5-6-26(16)17)18(27)10-7-11(19)14(21)15(22)13(10)20/h3-4,7,9H,5-6H2,1-2H3/t9-/m1/s1
PDB
MMDB

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>3.00E+4n/an/an/an/an/an/an/an/a



OGED SA

US Patent


Assay Description
The affinity of compounds of the invention for the NK-1 receptor was evaluated in CHO recombinant cells which express the human NK-1 receptor. Membra...


US Patent US9840508 (2017)


BindingDB Entry DOI: 10.7270/Q2SQ92P6
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM362842
PNG
((R)-(8-methyl-3-(5- methylfuran-2-yl)-5,6-dihydro-...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1ccc(C)o1)C(=O)c1cc(F)c(F)c(F)c1F |r|
Show InChI InChI=1S/C18H14F4N4O2/c1-8-3-4-12(28-8)17-24-23-16-9(2)25(5-6-26(16)17)18(27)10-7-11(19)14(21)15(22)13(10)20/h3-4,7,9H,5-6H2,1-2H3/t9-/m1/s1
PDB

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n/an/a 72n/an/an/an/an/an/a



OGED SA

US Patent


Assay Description
The ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vitro ra...


US Patent US9840508 (2017)


BindingDB Entry DOI: 10.7270/Q2SQ92P6
More data for this
Ligand-Target Pair