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Compile Data Set for Download or QSAR

Found 440 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
Sodium channel subunit beta-2


(Homo sapiens)
BDBM145285
PNG
(US8952169, 64 | US9771376, Example 64)
Show SMILES Fc1cc(OCC23CC4CC(CC(C4)C2)C3)c(cc1C(=O)NS(=O)(=O)N1CCC1)C1CC1 |TLB:5:6:9:13.12.11,15:6:13:9.10.11,THB:15:10:13:6.14.7,14:6:9:13.12.11,14:12:9:6.15.7|
Show InChI InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28)
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n/an/a 0.400n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha/subunit beta-1/subunit beta-2


(Mus musculus)
BDBM50257179
PNG
(CHEMBL2325622)
Show SMILES CN1CC(C1)n1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(22)2-3-18(14)33-19-7-16(24)20(8-15(19)23)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)
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n/an/a 0.550n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
More data for this
Ligand-Target Pair
Sodium channel subunit beta-2


(Homo sapiens)
BDBM70937
PNG
(US9546164, 100 | US9694002, 100)
Show SMILES C[C@H](N1CCC(COc2cc(F)c(cc2C2CC2)C(=O)NS(C)(=O)=O)CC1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H29Cl2FN2O4S/c1-15(18-9-19(26)11-20(27)10-18)30-7-5-16(6-8-30)14-34-24-13-23(28)22(12-21(24)17-3-4-17)25(31)29-35(2,32)33/h9-13,15-17H,3-8,14H2,1-2H3,(H,29,31)/t15-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
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
Sodium channel subunit beta-2


(Homo sapiens)
BDBM50257179
PNG
(CHEMBL2325622)
Show SMILES CN1CC(C1)n1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(22)2-3-18(14)33-19-7-16(24)20(8-15(19)23)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)
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n/an/a 1.90n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
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
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 3.10n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM76858
PNG
(US9546164, 580 | US9694002, 580)
Show SMILES CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(ccc3Cl)C(F)(F)F)CC2)cc1F
Show InChI InChI=1S/C25H27ClF4N2O4S/c1-37(34,35)31-24(33)20-11-19(16-2-3-16)23(12-22(20)27)36-14-15-6-8-32(9-7-15)13-17-10-18(25(28,29)30)4-5-21(17)26/h4-5,10-12,15-16H,2-3,6-9,13-14H2,1H3,(H,31,33)
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM217483
PNG
(US9212182, 477 | US9212182, 478)
Show SMILES COc1cc(c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)-c1cc(F)cc(Cl)c1 |(-1.33,-5.39,;,-4.62,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4,-6.93,;5.33,-7.7,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.25,3.22,;-4.77,4.68,;-3.23,4.68,;-2.76,3.22,;2.67,-9.24,;1.33,-10.01,;1.33,-11.55,;,-12.32,;2.67,-12.32,;4,-11.55,;5.33,-12.32,;4,-10.01,)|
Show InChI InChI=1S/C25H16ClF2N3O5S/c1-35-23-12-19(15-8-16(26)11-17(27)9-15)20(28)13-22(23)31-21-4-3-18(10-14(21)2-5-25(31)32)37(33,34)30-24-6-7-36-29-24/h2-13H,1H3,(H,29,30)
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240277
PNG
(CHEMBL4061793)
Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22)
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
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
Sodium channel subunit beta-2


(Mus musculus)
BDBM50240267
PNG
(CHEMBL2325014)
Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1
Show InChI InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
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n/an/a 4.90n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50240267
PNG
(CHEMBL2325014)
Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1
Show InChI InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM217483
PNG
(US9212182, 477 | US9212182, 478)
Show SMILES COc1cc(c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)-c1cc(F)cc(Cl)c1 |(-1.33,-5.39,;,-4.62,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4,-6.93,;5.33,-7.7,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.25,3.22,;-4.77,4.68,;-3.23,4.68,;-2.76,3.22,;2.67,-9.24,;1.33,-10.01,;1.33,-11.55,;,-12.32,;2.67,-12.32,;4,-11.55,;5.33,-12.32,;4,-10.01,)|
Show InChI InChI=1S/C25H16ClF2N3O5S/c1-35-23-12-19(15-8-16(26)11-17(27)9-15)20(28)13-22(23)31-21-4-3-18(10-14(21)2-5-25(31)32)37(33,34)30-24-6-7-36-29-24/h2-13H,1H3,(H,29,30)
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n/an/a 8.5n/an/an/an/an/an/a


TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
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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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
Platelet-derived growth factor receptor alpha/beta


(Mus musculus (mouse))
BDBM145285
PNG
(US8952169, 64 | US9771376, Example 64)
Show SMILES Fc1cc(OCC23CC4CC(CC(C4)C2)C3)c(cc1C(=O)NS(=O)(=O)N1CCC1)C1CC1 |TLB:5:6:9:13.12.11,15:6:13:9.10.11,THB:15:10:13:6.14.7,14:6:9:13.12.11,14:12:9:6.15.7|
Show InChI InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28)
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n/an/a 11n/an/an/an/an/an/a


TBA



Citation and Details
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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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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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 subunit beta-2


(Homo sapiens)
BDBM258102
PNG
(US9493448, 4 | US9845313, Example 4)
Show SMILES Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1 |r|
Show InChI InChI=1S/C18H19F2N5O3S2/c1-25-14(6-7-22-25)11-4-2-3-5-15(11)28-16-8-13(20)17(9-12(16)19)30(26,27)24-18-21-10-23-29-18/h6-11,15H,2-5H2,1H3,(H,21,23,24)/t11-,15+/m1/s1
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
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 subunit beta-2


(Homo sapiens)
BDBM50240267
PNG
(CHEMBL2325014)
Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1
Show InChI InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
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n/an/a 13n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Sodium channel subunit beta-2


(Homo sapiens)
BDBM50613335
PNG
(CHEMBL5288162)
Show SMILES Cc1cn(-c2cccc(F)c2)c2cc(F)c(cc12)C(=O)NS(C)(=O)=O
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258219
PNG
(US9493448, 126 | US9597330, Example 37 | US9845313...)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCC(F)(F)C[C@@H]1c1ccnn1C)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1S/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+/m1/s1
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US Patent
n/an/a 14n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent


Assay Description
Current recording was obtained by an automated patch clamp system IonWorks Quattro (Molecular Devices Corporation) in Population Patch Clamp mode. Th...


US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
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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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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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 subunit beta-2


(Mus musculus)
BDBM50613344
PNG
(CHEMBL5284082)
Show SMILES Cc1cn(-c2cncc(c2)C(F)(F)F)c2cc(F)c(cc12)C(=O)NS(=O)(=O)C1CC1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel subunit beta-2


(Homo sapiens)
BDBM50613342
PNG
(CHEMBL5286433)
Show SMILES Cc1cn(-c2cncc(c2)C(F)(F)F)c2ccc(cc12)C(=O)NS(=O)(=O)C1CC1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50505257
PNG
(CHEMBL4471012)
Show SMILES C[C@@H](N1CC[C@H](C1)n1nc(C)c2cc(C(=O)NS(=O)(=O)C3CC3)c(F)cc12)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C24H25Cl2FN4O3S/c1-13-20-10-21(24(32)29-35(33,34)19-3-4-19)22(27)11-23(20)31(28-13)18-5-6-30(12-18)14(2)15-7-16(25)9-17(26)8-15/h7-11,14,18-19H,3-6,12H2,1-2H3,(H,29,32)/t14-,18-/m1/s1
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TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
Sodium channel subunit beta-2


(Mus musculus)
BDBM258162
PNG
(US9493448, 64 | US9597330, Example 21 | US9845313,...)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1S/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+/m1/s1
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
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=1S/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+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent


Assay Description
Current recording was obtained by an automated patch clamp system IonWorks Quattro (Molecular Devices Corporation) in Population Patch Clamp mode. Th...


US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel subunit beta-2


(Mus musculus)
BDBM50613336
PNG
(CHEMBL5276801)
Show SMILES Cc1cn(-c2cccc(c2)C(F)(F)F)c2cc(F)c(cc12)C(=O)NS(C)(=O)=O
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel subunit beta-2


(Mus musculus)
BDBM258102
PNG
(US9493448, 4 | US9845313, Example 4)
Show SMILES Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1 |r|
Show InChI InChI=1S/C18H19F2N5O3S2/c1-25-14(6-7-22-25)11-4-2-3-5-15(11)28-16-8-13(20)17(9-12(16)19)30(26,27)24-18-21-10-23-29-18/h6-11,15H,2-5H2,1H3,(H,21,23,24)/t11-,15+/m1/s1
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
More data for this
Ligand-Target Pair
Sodium channel subunit beta-2


(Homo sapiens)
BDBM258106
PNG
(US9493448, 8 | US9845313, Example 8)
Show SMILES Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1 |r|
Show InChI InChI=1S/C17H17F2N5O3S2/c1-24-13(5-6-21-24)10-3-2-4-14(10)27-15-7-12(19)16(8-11(15)18)29(25,26)23-17-20-9-22-28-17/h5-10,14H,2-4H2,1H3,(H,20,22,23)/t10-,14+/m1/s1
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM217483
PNG
(US9212182, 477 | US9212182, 478)
Show SMILES COc1cc(c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)-c1cc(F)cc(Cl)c1 |(-1.33,-5.39,;,-4.62,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4,-6.93,;5.33,-7.7,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.25,3.22,;-4.77,4.68,;-3.23,4.68,;-2.76,3.22,;2.67,-9.24,;1.33,-10.01,;1.33,-11.55,;,-12.32,;2.67,-12.32,;4,-11.55,;5.33,-12.32,;4,-10.01,)|
Show InChI InChI=1S/C25H16ClF2N3O5S/c1-35-23-12-19(15-8-16(26)11-17(27)9-15)20(28)13-22(23)31-21-4-3-18(10-14(21)2-5-25(31)32)37(33,34)30-24-6-7-36-29-24/h2-13H,1H3,(H,29,30)
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TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258244
PNG
(US9493448, 152 | US9597330, Example 52 | US9845313...)
Show SMILES Fc1cc(O[C@H]2CC(F)(F)CC[C@@H]2c2cn[nH]c2)c(Cl)cc1S(=O)(=O)Nc1ccncn1 |r|
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n/an/a 17n/an/an/an/an/an/a



Daiichi Sankyo Company, Limited

US Patent


Assay Description
Current recording was obtained by an automated patch clamp system IonWorks Quattro (Molecular Devices Corporation) in Population Patch Clamp mode. Th...


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|
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Daiichi Sankyo Company, Limited

US Patent


Assay Description
Current recording was obtained by an automated patch clamp system IonWorks Quattro (Molecular Devices Corporation) in Population Patch Clamp mode. Th...


US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel subunit beta-2


(Homo sapiens)
BDBM50613336
PNG
(CHEMBL5276801)
Show SMILES Cc1cn(-c2cccc(c2)C(F)(F)F)c2cc(F)c(cc12)C(=O)NS(C)(=O)=O
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM217483
PNG
(US9212182, 477 | US9212182, 478)
Show SMILES COc1cc(c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)-c1cc(F)cc(Cl)c1 |(-1.33,-5.39,;,-4.62,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4,-6.93,;5.33,-7.7,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.25,3.22,;-4.77,4.68,;-3.23,4.68,;-2.76,3.22,;2.67,-9.24,;1.33,-10.01,;1.33,-11.55,;,-12.32,;2.67,-12.32,;4,-11.55,;5.33,-12.32,;4,-10.01,)|
Show InChI InChI=1S/C25H16ClF2N3O5S/c1-35-23-12-19(15-8-16(26)11-17(27)9-15)20(28)13-22(23)31-21-4-3-18(10-14(21)2-5-25(31)32)37(33,34)30-24-6-7-36-29-24/h2-13H,1H3,(H,29,30)
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TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
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=1S/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+/m1/s1
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Daiichi Sankyo Company, Limited

US Patent


Assay Description
Current recording was obtained by an automated patch clamp system IonWorks Quattro (Molecular Devices Corporation) in Population Patch Clamp mode. Th...


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|
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Daiichi Sankyo Company, Limited

US Patent


Assay Description
Current recording was obtained by an automated patch clamp system IonWorks Quattro (Molecular Devices Corporation) in Population Patch Clamp mode. Th...


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|
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Daiichi Sankyo Company, Limited

US Patent


Assay Description
Current recording was obtained by an automated patch clamp system IonWorks Quattro (Molecular Devices Corporation) in Population Patch Clamp mode. Th...


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))
BDBM50466964
PNG
(Pf-05241328)
Show SMILES CC(C)COc1ncc(cc1Cl)-n1nc(C)c2cc(ccc12)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)
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TBA

Assay Description
Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin


Citation and Details
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=1S/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+/m1/s1
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in CHO cells with -120 mV holding potential by whole cell manual patch clamp method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM258238
PNG
(US9493448, 146 | US9597330, Example 49 | US9845313...)
Show SMILES Cn1nccc1[C@H]1CC(F)(F)C[C@@H]1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1S/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+/m1/s1
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Daiichi Sankyo Company, Limited

US Patent


Assay Description
Current recording was obtained by an automated patch clamp system IonWorks Quattro (Molecular Devices Corporation) in Population Patch Clamp mode. Th...


US Patent US9597330 (2017)


BindingDB Entry DOI: 10.7270/Q28054PM
More data for this
Ligand-Target Pair
Sodium channel subunit beta-2


(Homo sapiens)
BDBM258141
PNG
(US9493448, 43 | US9597330, Example 10 | US9845313,...)
Show SMILES Cc1cc(c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C)S(=O)(=O)Nc1ccncn1 |r|
Show InChI InChI=1S/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+/m1/s1
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method


J Med Chem 63: 10204-10220 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00259
BindingDB Entry DOI: 10.7270/Q2Q52T67
More data for this
Ligand-Target Pair
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