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Compile Data Set for Download or QSAR

Found 198 hits with Last Name = 'kitano' and Initial = 'y'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222422
PNG
(6,7-diethoxy-4-(2-(3-(4-fluorophenyl)-1H-pyrazol-4...)
Show SMILES CCOc1cc2ncnc(C#Cc3c[nH]nc3-c3ccc(F)cc3)c2cc1OCC
Show InChI InChI=1S/C23H19FN4O2/c1-3-29-21-11-18-19(25-14-26-20(18)12-22(21)30-4-2)10-7-16-13-27-28-23(16)15-5-8-17(24)9-6-15/h5-6,8-9,11-14H,3-4H2,1-2H3,(H,27,28)
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n/an/a 1.80n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222428
PNG
((R)-4-(6,7-dimethoxyquinazolin-4-yl)-N,N-diethyl-2...)
Show SMILES CCN(CC)C(C)(Cc1ccccc1)C#Cc1ncnc2cc(OC)c(OC)cc12 |w:5.5|
Show InChI InChI=1S/C25H29N3O2/c1-6-28(7-2)25(3,17-19-11-9-8-10-12-19)14-13-21-20-15-23(29-4)24(30-5)16-22(20)27-18-26-21/h8-12,15-16,18H,6-7,17H2,1-5H3
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n/an/a 3n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222430
PNG
((E)-6,7-dimethoxy-4-(4-phenylbut-1-enyl)quinazolin...)
Show SMILES COc1cc2ncnc(\C=C\CCc3ccccc3)c2cc1OC
Show InChI InChI=1S/C20H20N2O2/c1-23-19-12-16-17(21-14-22-18(16)13-20(19)24-2)11-7-6-10-15-8-4-3-5-9-15/h3-5,7-9,11-14H,6,10H2,1-2H3/b11-7+
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n/an/a 4n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222431
PNG
((R)-1-(4-(6,7-diethoxyquinazolin-4-yl)-2-methyl-1-...)
Show SMILES CCOc1cc2ncnc(C#C[C@@](C)(Cc3ccccc3)N3CCC(CC3)C(O)=O)c2cc1OCC
Show InChI InChI=1S/C29H33N3O4/c1-4-35-26-17-23-24(30-20-31-25(23)18-27(26)36-5-2)11-14-29(3,19-21-9-7-6-8-10-21)32-15-12-22(13-16-32)28(33)34/h6-10,17-18,20,22H,4-5,12-13,15-16,19H2,1-3H3,(H,33,34)/t29-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222418
PNG
(6,7-diethoxy-4-(4-phenylbut-1-enyl)quinazoline | C...)
Show SMILES CCOc1cc2ncnc(\C=C\CCc3ccccc3)c2cc1OCC
Show InChI InChI=1S/C22H24N2O2/c1-3-25-21-14-18-19(13-9-8-12-17-10-6-5-7-11-17)23-16-24-20(18)15-22(21)26-4-2/h5-7,9-11,13-16H,3-4,8,12H2,1-2H3/b13-9+
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n/an/a 5n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222434
PNG
((R)-4-(6,7-dimethoxyquinazolin-4-yl)-2-methyl-1-ph...)
Show SMILES COc1cc2ncnc(C#CC(C)(O)Cc3ccccc3)c2cc1OC |w:11.11|
Show InChI InChI=1S/C21H20N2O3/c1-21(24,13-15-7-5-4-6-8-15)10-9-17-16-11-19(25-2)20(26-3)12-18(16)23-14-22-17/h4-8,11-12,14,24H,13H2,1-3H3
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n/an/a 9n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222439
PNG
(6,7-diethoxy-4-(2-(3-phenyl-1H-pyrrol-2-yl)ethynyl...)
Show SMILES CCOc1cc2ncnc(C#Cc3[nH]ccc3-c3ccccc3)c2cc1OCC
Show InChI InChI=1S/C24H21N3O2/c1-3-28-23-14-19-21(26-16-27-22(19)15-24(23)29-4-2)11-10-20-18(12-13-25-20)17-8-6-5-7-9-17/h5-9,12-16,25H,3-4H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222437
PNG
(1-(4-(6,7-diethoxyquinazolin-4-yl)-2-methyl-1-phen...)
Show SMILES CCOc1cc2ncnc(C#CC(C)(Cc3ccccc3)N3CCC(CC3)C(O)=O)c2cc1OCC |w:12.12|
Show InChI InChI=1S/C29H33N3O4/c1-4-35-26-17-23-24(30-20-31-25(23)18-27(26)36-5-2)11-14-29(3,19-21-9-7-6-8-10-21)32-15-12-22(13-16-32)28(33)34/h6-10,17-18,20,22H,4-5,12-13,15-16,19H2,1-3H3,(H,33,34)
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n/an/a 11.7n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222438
PNG
(6,7-diethoxy-4-(2-(1-phenyl-1H-imidazol-2-yl)ethyn...)
Show SMILES CCOc1cc2ncnc(C#Cc3nccn3-c3ccccc3)c2cc1OCC
Show InChI InChI=1S/C23H20N4O2/c1-3-28-21-14-18-19(25-16-26-20(18)15-22(21)29-4-2)10-11-23-24-12-13-27(23)17-8-6-5-7-9-17/h5-9,12-16H,3-4H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222417
PNG
(4-(3,3-dimethyl-4-phenylbut-1-ynyl)-6,7-dimethoxyq...)
Show SMILES COc1cc2ncnc(C#CC(C)(C)Cc3ccccc3)c2cc1OC
Show InChI InChI=1S/C22H22N2O2/c1-22(2,14-16-8-6-5-7-9-16)11-10-18-17-12-20(25-3)21(26-4)13-19(17)24-15-23-18/h5-9,12-13,15H,14H2,1-4H3
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n/an/a 13n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258219
PNG
(US9493448, 126 | US9597330, Example 37)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCC(F)(F)C[C@@H]1c1ccnn1C)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C21H22F3N5O3S/c1-13-9-19(33(30,31)28-20-5-7-25-12-26-20)15(22)10-18(13)32-17-3-6-21(23,24)11-14(17)16-4-8-27-29(16)2/h4-5,7-10,12,14,17H,3,6,11H2,1-2H3,(H,25,26,28)/t14-,17+/s2
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n/an/a 14n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222435
PNG
(6,7-dimethoxy-4-(4-phenylbut-1-ynyl)quinazoline | ...)
Show SMILES COc1cc2ncnc(C#CCCc3ccccc3)c2cc1OC
Show InChI InChI=1S/C20H18N2O2/c1-23-19-12-16-17(21-14-22-18(16)13-20(19)24-2)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14H,6,10H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222432
PNG
(6,7-dimethoxy-4-(3-phenoxyprop-1-ynyl)quinazoline ...)
Show SMILES COc1cc2ncnc(C#CCOc3ccccc3)c2cc1OC
Show InChI InChI=1S/C19H16N2O3/c1-22-18-11-15-16(20-13-21-17(15)12-19(18)23-2)9-6-10-24-14-7-4-3-5-8-14/h3-5,7-8,11-13H,10H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222425
PNG
(6,7-diethoxy-4-styrylquinazoline | CHEMBL250925)
Show SMILES CCOc1cc2ncnc(\C=C\c3ccccc3)c2cc1OCC
Show InChI InChI=1S/C20H20N2O2/c1-3-23-19-12-16-17(11-10-15-8-6-5-7-9-15)21-14-22-18(16)13-20(19)24-4-2/h5-14H,3-4H2,1-2H3/b11-10+
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n/an/a 15n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258146
PNG
(US9493448, 122 | US9493448, 154 | US9493448, 48 | ...)
Show SMILES Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H21ClFN5O3S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)30-18-11-15(22)19(10-14(18)21)31(28,29)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+/s2
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n/an/a 16n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258244
PNG
(US9493448, 152 | US9597330, Example 52)
Show SMILES Fc1cc(O[C@H]2CC(F)(F)CC[C@@H]2c2cn[nH]c2)c(Cl)cc1S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H17ClF3N5O3S/c20-13-5-17(32(29,30)28-18-2-4-24-10-25-18)14(21)6-15(13)31-16-7-19(22,23)3-1-12(16)11-8-26-27-9-11/h2,4-6,8-10,12,16H,1,3,7H2,(H,26,27)(H,24,25,28)/t12-,16+/s2
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n/an/a 17n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258231
PNG
(US9493448, 138 | US9493448, 148 | US9597330, Examp...)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCC[C@@H]1c1ccn[nH]1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H20FN5O3S/c1-12-9-18(29(26,27)25-19-6-7-21-11-22-19)14(20)10-17(12)28-16-4-2-3-13(16)15-5-8-23-24-15/h5-11,13,16H,2-4H2,1H3,(H,23,24)(H,21,22,25)/t13-,16+/s2
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n/an/a 18n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258146
PNG
(US9493448, 122 | US9493448, 154 | US9493448, 48 | ...)
Show SMILES Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H21ClFN5O3S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)30-18-11-15(22)19(10-14(18)21)31(28,29)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+/s2
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n/an/a 20n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258220
PNG
(US9493448, 127 | US9493448, 143 | US9597330, Examp...)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CC(F)(F)CC[C@@H]1c1cn[nH]c1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H20F3N5O3S/c1-12-6-18(32(29,30)28-19-3-5-24-11-25-19)15(21)7-16(12)31-17-8-20(22,23)4-2-14(17)13-9-26-27-10-13/h3,5-7,9-11,14,17H,2,4,8H2,1H3,(H,26,27)(H,24,25,28)/t14-,17+/s2
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n/an/a 21n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258233
PNG
(US9493448, 140 | US9493448, 150 | US9597330, Examp...)
Show SMILES Fc1cc(O[C@H]2CCC[C@@H]2c2ccn[nH]2)c(Cl)cc1S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C18H17ClFN5O3S/c19-12-8-17(29(26,27)25-18-5-6-21-10-22-18)13(20)9-16(12)28-15-3-1-2-11(15)14-4-7-23-24-14/h4-11,15H,1-3H2,(H,23,24)(H,21,22,25)/t11-,15+/s2
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n/an/a 21n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258238
PNG
(US9493448, 146 | US9597330, Example 49)
Show SMILES Cn1nccc1[C@H]1CC(F)(F)C[C@@H]1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H17ClF3N5O3S/c1-28-14(2-5-26-28)11-8-19(22,23)9-16(11)31-15-7-13(21)17(6-12(15)20)32(29,30)27-18-3-4-24-10-25-18/h2-7,10-11,16H,8-9H2,1H3,(H,24,25,27)/t11-,16+/s2
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n/an/a 24n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258141
PNG
(US9493448, 43 | US9597330, Example 10)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H22FN5O3S/c1-13-10-19(30(27,28)25-20-7-8-22-12-23-20)15(21)11-18(13)29-17-5-3-4-14(17)16-6-9-24-26(16)2/h6-12,14,17H,3-5H2,1-2H3,(H,22,23,25)/t14-,17+/s2
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n/an/a 24n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258231
PNG
(US9493448, 138 | US9493448, 148 | US9597330, Examp...)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCC[C@@H]1c1ccn[nH]1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H20FN5O3S/c1-12-9-18(29(26,27)25-19-6-7-21-11-22-19)14(20)10-17(12)28-16-4-2-3-13(16)15-5-8-23-24-15/h5-11,13,16H,2-4H2,1H3,(H,23,24)(H,21,22,25)/t13-,16+/s2
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Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222419
PNG
(4-biphenyl-2-ylethynyl-6,7-dimethoxy-quinazoline |...)
Show SMILES COc1cc2ncnc(C#Cc3ccccc3-c3ccccc3)c2cc1OC
Show InChI InChI=1S/C24H18N2O2/c1-27-23-14-20-21(25-16-26-22(20)15-24(23)28-2)13-12-18-10-6-7-11-19(18)17-8-4-3-5-9-17/h3-11,14-16H,1-2H3
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n/an/a 26n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM301817
PNG
(5-Chloro-2-fluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyr...)
Show SMILES Cn1nccc1[C@H]1CCCCC[C@@H]1Oc1cc(F)c(c(F)c1)S(=O)(=O)Nc1ccncn1 |r|
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n/an/a 28n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258246
PNG
(US9493448, 155 | US9597330, Example 54)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CC(F)(F)CC[C@@H]1c1ccn[nH]1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H20F3N5O3S/c1-12-8-18(32(29,30)28-19-4-6-24-11-25-19)14(21)9-16(12)31-17-10-20(22,23)5-2-13(17)15-3-7-26-27-15/h3-4,6-9,11,13,17H,2,5,10H2,1H3,(H,26,27)(H,24,25,28)/t13-,17+/s2
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n/an/a 28n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258249
PNG
(US9493448, 158 | US9597330, Example 59)
Show SMILES Fc1cc(O[C@H]2CCCC[C@@H]2c2ccn[nH]2)c(Cl)cc1S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H19ClFN5O3S/c20-13-9-18(30(27,28)26-19-6-7-22-11-23-19)14(21)10-17(13)29-16-4-2-1-3-12(16)15-5-8-24-25-15/h5-12,16H,1-4H2,(H,24,25)(H,22,23,26)/t12-,16+/s2
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n/an/a 28n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258185
PNG
(US9493448, 137 | US9493448, 90 | US9597330, Exampl...)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CC(F)(F)CC[C@@H]1c1ccnn1C)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C21H22F3N5O3S/c1-13-9-19(33(30,31)28-20-5-7-25-12-26-20)15(22)10-17(13)32-18-11-21(23,24)6-3-14(18)16-4-8-27-29(16)2/h4-5,7-10,12,14,18H,3,6,11H2,1-2H3,(H,25,26,28)/t14-,18+/s2
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n/an/a 30n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258144
PNG
(US9493448, 46 | US9597330, Example 11)
Show SMILES Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(c(F)c1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H21F2N5O3S/c1-27-17(6-9-25-27)14-4-2-3-5-18(14)30-13-10-15(21)20(16(22)11-13)31(28,29)26-19-7-8-23-12-24-19/h6-12,14,18H,2-5H2,1H3,(H,23,24,26)/t14-,18+/s2
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Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258162
PNG
(US9493448, 64 | US9597330, Example 21)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C21H24FN5O3S/c1-14-11-20(31(28,29)26-21-8-9-23-13-24-21)16(22)12-19(14)30-18-6-4-3-5-15(18)17-7-10-25-27(17)2/h7-13,15,18H,3-6H2,1-2H3,(H,23,24,26)/t15-,18+/s2
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n/an/a 31n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258157
PNG
(US9493448, 59 | US9597330, Example 18)
Show SMILES CCn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(c(F)c1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C21H23F2N5O3S/c1-2-28-18(7-10-26-28)15-5-3-4-6-19(15)31-14-11-16(22)21(17(23)12-14)32(29,30)27-20-8-9-24-13-25-20/h7-13,15,19H,2-6H2,1H3,(H,24,25,27)/t15-,19+/s2
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n/an/a 31n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50222436
PNG
((R)-1-(4-(6,7-dimethoxyquinazolin-4-yl)-2-methyl-1...)
Show SMILES COc1cc2ncnc(C#CC(C)(Cc3ccccc3)N3CCC(CC3)C(O)=O)c2cc1OC |w:11.11|
Show InChI InChI=1S/C27H29N3O4/c1-27(17-19-7-5-4-6-8-19,30-13-10-20(11-14-30)26(31)32)12-9-22-21-15-24(33-2)25(34-3)16-23(21)29-18-28-22/h4-8,15-16,18,20H,10-11,13-14,17H2,1-3H3,(H,31,32)
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n/an/a 33n/an/an/an/an/an/a



Mitsubishi Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of partially purified EGFR tyrosine kinase from human A431 cells


Bioorg Med Chem Lett 17: 5863-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.020
BindingDB Entry DOI: 10.7270/Q2H70FJ7
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258233
PNG
(US9493448, 140 | US9493448, 150 | US9597330, Examp...)
Show SMILES Fc1cc(O[C@H]2CCC[C@@H]2c2ccn[nH]2)c(Cl)cc1S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C18H17ClFN5O3S/c19-12-8-17(29(26,27)25-18-5-6-21-10-22-18)13(20)9-16(12)28-15-3-1-2-11(15)14-4-7-23-24-14/h4-11,15H,1-3H2,(H,23,24)(H,21,22,25)/t11-,15+/s2
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n/an/a 34n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258176
PNG
(US9493448, 172 | US9493448, 81 | US9597330, Exampl...)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCCC[C@@H]1c1cn[nH]c1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H22FN5O3S/c1-13-8-19(30(27,28)26-20-6-7-22-12-23-20)16(21)9-18(13)29-17-5-3-2-4-15(17)14-10-24-25-11-14/h6-12,15,17H,2-5H2,1H3,(H,24,25)(H,22,23,26)/t15-,17+/s2
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n/an/a 34n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258232
PNG
(US9493448, 139 | US9597330, Example 45)
Show SMILES Fc1cc(O[C@H]2CCC[C@@H]2c2ccn[nH]2)cc(F)c1S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C18H17F2N5O3S/c19-13-8-11(28-16-3-1-2-12(16)15-4-7-23-24-15)9-14(20)18(13)29(26,27)25-17-5-6-21-10-22-17/h4-10,12,16H,1-3H2,(H,23,24)(H,21,22,25)/t12-,16+/s2
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n/an/a 35n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258170
PNG
(US9493448, 72 | US9597330, Example 23)
Show SMILES Cn1nccc1[C@H]1CCC(C)(C)C[C@@H]1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C22H25F2N5O3S/c1-22(2)7-4-14(17-5-9-27-29(17)3)19(12-22)32-18-10-16(24)20(11-15(18)23)33(30,31)28-21-6-8-25-13-26-21/h5-6,8-11,13-14,19H,4,7,12H2,1-3H3,(H,25,26,28)/t14-,19+/s2
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n/an/a 36n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258145
PNG
(US9493448, 102 | US9493448, 47 | US9597330, Exampl...)
Show SMILES Cn1nccc1[C@H]1CCC(F)(F)C[C@@H]1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H19F4N5O3S/c1-29-15(3-7-27-29)12-2-5-20(23,24)10-17(12)32-16-8-14(22)18(9-13(16)21)33(30,31)28-19-4-6-25-11-26-19/h3-4,6-9,11-12,17H,2,5,10H2,1H3,(H,25,26,28)/t12-,17+/s2
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n/an/a 36n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258179
PNG
(US9493448, 84 | US9597330, Example 26)
Show SMILES Cc1c(O[C@H]2CC(F)(F)CC[C@@H]2c2ccnn2C)ccc(c1F)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C21H22F3N5O3S/c1-13-16(3-4-18(20(13)22)33(30,31)28-19-7-9-25-12-26-19)32-17-11-21(23,24)8-5-14(17)15-6-10-27-29(15)2/h3-4,6-7,9-10,12,14,17H,5,8,11H2,1-2H3,(H,25,26,28)/t14-,17+/s2
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n/an/a 36n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM301817
PNG
(5-Chloro-2-fluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyr...)
Show SMILES Cn1nccc1[C@H]1CCCCC[C@@H]1Oc1cc(F)c(c(F)c1)S(=O)(=O)Nc1ccncn1 |r|
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n/an/a 37n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258152
PNG
(US9493448, 54 | US9597330, Example 16)
Show SMILES Cc1cc(ccc1O[C@H]1CCCC[C@@H]1c1ccnn1C)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C21H25N5O3S/c1-15-13-16(30(27,28)25-21-10-11-22-14-23-21)7-8-19(15)29-20-6-4-3-5-17(20)18-9-12-24-26(18)2/h7-14,17,20H,3-6H2,1-2H3,(H,22,23,25)/t17-,20+/s2
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n/an/a 39n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258252
PNG
(US9493448, 161 | US9493448, 165 | US9597330, Examp...)
Show SMILES Cn1nccc1[C@H]1C[C@H](O)CC[C@@H]1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H21ClFN5O4S/c1-27-16(4-7-25-27)13-8-12(28)2-3-17(13)31-18-10-15(22)19(9-14(18)21)32(29,30)26-20-5-6-23-11-24-20/h4-7,9-13,17,28H,2-3,8H2,1H3,(H,23,24,26)/t12-,13-,17+/s2
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n/an/a 40n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258247
PNG
(US9493448, 156 | US9597330, Example 55)
Show SMILES Fc1cc(O[C@H]2CC(F)(F)CC[C@@H]2c2ccn[nH]2)c(Cl)cc1S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H17ClF3N5O3S/c20-12-7-17(32(29,30)28-18-3-5-24-10-25-18)13(21)8-15(12)31-16-9-19(22,23)4-1-11(16)14-2-6-26-27-14/h2-3,5-8,10-11,16H,1,4,9H2,(H,26,27)(H,24,25,28)/t11-,16+/s2
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n/an/a 41n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258201
PNG
(US9493448, 107 | US9597330, Example 31)
Show SMILES Cn1nccc1[C@H]1CC(F)(F)C[C@@H]1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H17F4N5O3S/c1-28-14(2-5-26-28)11-8-19(22,23)9-16(11)31-15-6-13(21)17(7-12(15)20)32(29,30)27-18-3-4-24-10-25-18/h2-7,10-11,16H,8-9H2,1H3,(H,24,25,27)/t11-,16+/s2
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n/an/a 42n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258125
PNG
(US9493448, 27 | US9597330, Example 4)
Show SMILES Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(c(F)c1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H19F2N5O3S/c1-26-16(5-8-24-26)13-3-2-4-17(13)29-12-9-14(20)19(15(21)10-12)30(27,28)25-18-6-7-22-11-23-18/h5-11,13,17H,2-4H2,1H3,(H,22,23,25)/t13-,17+/s2
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n/an/a 43n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258189
PNG
(US9493448, 171 | US9493448, 94 | US9597330, Exampl...)
Show SMILES Fc1cc(O[C@H]2CCCC[C@@H]2c2cn[nH]c2)cc(F)c1S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H19F2N5O3S/c20-15-7-13(29-17-4-2-1-3-14(17)12-9-24-25-10-12)8-16(21)19(15)30(27,28)26-18-5-6-22-11-23-18/h5-11,14,17H,1-4H2,(H,24,25)(H,22,23,26)/t14-,17+/s2
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n/an/a 43n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258165
PNG
(US9493448, 67 | US9597330, Example 22)
Show SMILES Cn1nccc1[C@H]1CC(C)(C)CC[C@@H]1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C22H25F2N5O3S/c1-22(2)7-4-18(14(12-22)17-5-9-27-29(17)3)32-19-10-16(24)20(11-15(19)23)33(30,31)28-21-6-8-25-13-26-21/h5-6,8-11,13-14,18H,4,7,12H2,1-3H3,(H,25,26,28)/t14-,18+/s2
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n/an/a 43n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258118
PNG
(US9493448, 20 | US9597330, Example 2)
Show SMILES Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C19H19ClFN5O3S/c1-26-15(5-8-24-26)12-3-2-4-16(12)29-17-10-14(21)18(9-13(17)20)30(27,28)25-19-6-7-22-11-23-19/h5-12,16H,2-4H2,1H3,(H,22,23,25)/t12-,16+/s2
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n/an/a 45n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258126
PNG
(US9493448, 28 | US9597330, Example 5)
Show SMILES CCn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C21H23F2N5O3S/c1-2-28-17(7-10-26-28)14-5-3-4-6-18(14)31-19-11-16(23)20(12-15(19)22)32(29,30)27-21-8-9-24-13-25-21/h7-14,18H,2-6H2,1H3,(H,24,25,27)/t14-,18+/s2
PDB

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n/an/a 46n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258148
PNG
(US9493448, 50 | US9597330, Example 14)
Show SMILES CCn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(c(F)c1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H21F2N5O3S/c1-2-27-17(6-9-25-27)14-4-3-5-18(14)30-13-10-15(21)20(16(22)11-13)31(28,29)26-19-7-8-23-12-24-19/h6-12,14,18H,2-5H2,1H3,(H,23,24,26)/t14-,18+/s2
PDB

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n/an/a 47n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258248
PNG
(US9493448, 157 | US9597330, Example 56)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCC(F)(F)C[C@@H]1c1ccn[nH]1)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1/C20H20F3N5O3S/c1-12-8-18(32(29,30)28-19-4-6-24-11-25-19)14(21)9-17(12)31-16-2-5-20(22,23)10-13(16)15-3-7-26-27-15/h3-4,6-9,11,13,16H,2,5,10H2,1H3,(H,26,27)(H,24,25,28)/t13-,16+/s2
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n/an/a 50n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent




US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
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