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Articleid 3905

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93149
PNG
(2-oxoimidazolidine-1-carboxamide, 16)
Show SMILES CNC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccc(F)cc3)cc2)ccn1
Show InChI InChI=1S/C23H21FN6O4/c1-25-21(31)28-20-14-19(10-11-26-20)34-18-8-4-16(5-9-18)27-22(32)30-13-12-29(23(30)33)17-6-2-15(24)3-7-17/h2-11,14H,12-13H2,1H3,(H,27,32)(H2,25,26,28,31)
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n/an/a 2n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93147
PNG
(2-oxoimidazolidine-1-carboxamide, 14)
Show SMILES CC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccc(F)cc3)cc2)ccn1
Show InChI InChI=1S/C23H20FN5O4/c1-15(30)26-21-14-20(10-11-25-21)33-19-8-4-17(5-9-19)27-22(31)29-13-12-28(23(29)32)18-6-2-16(24)3-7-18/h2-11,14H,12-13H2,1H3,(H,27,31)(H,25,26,30)
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n/an/a 3n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93145
PNG
(2-oxoimidazolidine-1-carboxamide, 5)
Show SMILES CC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccccc3)cc2)ccn1
Show InChI InChI=1S/C23H21N5O4/c1-16(29)25-21-15-20(11-12-24-21)32-19-9-7-17(8-10-19)26-22(30)28-14-13-27(23(28)31)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3,(H,26,30)(H,24,25,29)
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n/an/a 4n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93150
PNG
(2-oxoimidazolidine-1-carboxamide, 17)
Show SMILES Fc1ccc(cc1)N1CCN(C(=O)Nc2ccc(Oc3ccnc(NC(=O)NCCN4CCCC4)c3)cc2)C1=O
Show InChI InChI=1S/C28H30FN7O4/c29-20-3-7-22(8-4-20)35-17-18-36(28(35)39)27(38)32-21-5-9-23(10-6-21)40-24-11-12-30-25(19-24)33-26(37)31-13-16-34-14-1-2-15-34/h3-12,19H,1-2,13-18H2,(H,32,38)(H2,30,31,33,37)
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n/an/a 4n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93148
PNG
(2-oxoimidazolidine-1-carboxamide, 15)
Show SMILES CNC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccccc3)cc2)ccn1
Show InChI InChI=1S/C23H22N6O4/c1-24-21(30)27-20-15-19(11-12-25-20)33-18-9-7-16(8-10-18)26-22(31)29-14-13-28(23(29)32)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,26,31)(H2,24,25,27,30)
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n/an/a 5n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50247984
PNG
(CHEMBL453613 | N-(4-(2-(1-ethyl-1H-imidazol-4-yl)t...)
Show SMILES CCn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)N4CCN(C4=O)c4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C28H23FN6O3S/c1-2-33-16-22(31-17-33)25-15-21-26(39-25)24(10-11-30-21)38-23-9-8-18(14-20(23)29)32-27(36)35-13-12-34(28(35)37)19-6-4-3-5-7-19/h3-11,14-17H,2,12-13H2,1H3,(H,32,36)
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n/an/a 10n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50299777
PNG
(CHEMBL573761 | N-(4-(6,7-dimethoxyquinolin-4-yloxy...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(C4=O)c4ccccc4)cc3F)c2cc1OC
Show InChI InChI=1S/C27H23FN4O5/c1-35-24-15-19-21(16-25(24)36-2)29-11-10-22(19)37-23-9-8-17(14-20(23)28)30-26(33)32-13-12-31(27(32)34)18-6-4-3-5-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,30,33)
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n/an/a 10n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93146
PNG
(2-oxoimidazolidine-1-carboxamide, 13)
Show SMILES Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccccc3)cc2)ccn1
Show InChI InChI=1S/C21H19N5O3/c22-19-14-18(10-11-23-19)29-17-8-6-15(7-9-17)24-20(27)26-13-12-25(21(26)28)16-4-2-1-3-5-16/h1-11,14H,12-13H2,(H2,22,23)(H,24,27)
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n/an/a 20n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50247984
PNG
(CHEMBL453613 | N-(4-(2-(1-ethyl-1H-imidazol-4-yl)t...)
Show SMILES CCn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)N4CCN(C4=O)c4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C28H23FN6O3S/c1-2-33-16-22(31-17-33)25-15-21-26(39-25)24(10-11-30-21)38-23-9-8-18(14-20(23)29)32-27(36)35-13-12-34(28(35)37)19-6-4-3-5-7-19/h3-11,14-17H,2,12-13H2,1H3,(H,32,36)
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n/an/a 20n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50299777
PNG
(CHEMBL573761 | N-(4-(6,7-dimethoxyquinolin-4-yloxy...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(C4=O)c4ccccc4)cc3F)c2cc1OC
Show InChI InChI=1S/C27H23FN4O5/c1-35-24-15-19-21(16-25(24)36-2)29-11-10-22(19)37-23-9-8-17(14-20(23)28)30-26(33)32-13-12-31(27(32)34)18-6-4-3-5-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,30,33)
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n/an/a 30n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM93143
PNG
(Oxo-3-phenylimidazolidine-1-carboxamide, 4)
Show SMILES Fc1cc(NC(=O)N2CCN(C2=O)c2ccccc2)ccc1Oc1ccnc(NC(=O)N2CCCC2)c1
Show InChI InChI=1S/C26H25FN6O4/c27-21-16-18(29-25(35)33-15-14-32(26(33)36)19-6-2-1-3-7-19)8-9-22(21)37-20-10-11-28-23(17-20)30-24(34)31-12-4-5-13-31/h1-3,6-11,16-17H,4-5,12-15H2,(H,29,35)(H,28,30,34)
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n/an/a 30n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM93142
PNG
(Oxo-3-phenylimidazolidine-1-carboxamide, 3)
Show SMILES Fc1cc(NC(=O)N2CCN(C2=O)c2ccccc2)ccc1Oc1cc(NC(=O)N2CCCC2)ncn1
Show InChI InChI=1S/C25H24FN7O4/c26-19-14-17(29-24(35)33-13-12-32(25(33)36)18-6-2-1-3-7-18)8-9-20(19)37-22-15-21(27-16-28-22)30-23(34)31-10-4-5-11-31/h1-3,6-9,14-16H,4-5,10-13H2,(H,29,35)(H,27,28,30,34)
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n/an/a 50n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM93142
PNG
(Oxo-3-phenylimidazolidine-1-carboxamide, 3)
Show SMILES Fc1cc(NC(=O)N2CCN(C2=O)c2ccccc2)ccc1Oc1cc(NC(=O)N2CCCC2)ncn1
Show InChI InChI=1S/C25H24FN7O4/c26-19-14-17(29-24(35)33-13-12-32(25(33)36)18-6-2-1-3-7-18)8-9-20(19)37-22-15-21(27-16-28-22)30-23(34)31-10-4-5-11-31/h1-3,6-9,14-16H,4-5,10-13H2,(H,29,35)(H,27,28,30,34)
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n/an/a 150n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM93143
PNG
(Oxo-3-phenylimidazolidine-1-carboxamide, 4)
Show SMILES Fc1cc(NC(=O)N2CCN(C2=O)c2ccccc2)ccc1Oc1ccnc(NC(=O)N2CCCC2)c1
Show InChI InChI=1S/C26H25FN6O4/c27-21-16-18(29-25(35)33-15-14-32(26(33)36)19-6-2-1-3-7-19)8-9-22(21)37-20-10-11-28-23(17-20)30-24(34)31-12-4-5-13-31/h1-3,6-11,16-17H,4-5,12-15H2,(H,29,35)(H,28,30,34)
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n/an/a 230n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM93144
PNG
(Oxo-3-phenylimidazolidine-1-carboxamide, 5)
Show SMILES CC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccccc3)cc2F)ccn1
Show InChI InChI=1S/C23H20FN5O4/c1-15(30)26-21-14-18(9-10-25-21)33-20-8-7-16(13-19(20)24)27-22(31)29-12-11-28(23(29)32)17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3,(H,27,31)(H,25,26,30)
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n/an/a 310n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM93144
PNG
(Oxo-3-phenylimidazolidine-1-carboxamide, 5)
Show SMILES CC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccccc3)cc2F)ccn1
Show InChI InChI=1S/C23H20FN5O4/c1-15(30)26-21-14-18(9-10-25-21)33-20-8-7-16(13-19(20)24)27-22(31)29-12-11-28(23(29)32)17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3,(H,27,31)(H,25,26,30)
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n/an/a 2.50E+3n/an/an/an/an/an/a



MethylGene Inc.



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%