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Compile Data Set for Download or QSAR

Found 714 hits with Last Name = 'soars' and Initial = 'mg'   
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
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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 200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as protein-mediated pitavastatin uptake

Drug Metab Dispos 40: 1641-8 (2012)


Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM81939
PNG
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)
Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
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 5.20E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as protein-mediated pitavastatin uptake

Drug Metab Dispos 40: 1641-8 (2012)


Article DOI: 10.1124/dmd.111.042382
BindingDB Entry DOI: 10.7270/Q2ZW1NN1
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM429525
PNG
(3-(5-Chloro-6-isobutoxypyridin-3-yl)-5-fluoro-1-me...)
Show SMILES CC(C)COc1ncc(cc1Cl)-c1cn(C)c2cc(C(=O)NS(C)(=O)=O)c(F)cc12
Show InChI InChI=1S/C20H21ClFN3O4S/c1-11(2)10-29-20-16(21)5-12(8-23-20)15-9-25(3)18-7-14(17(22)6-13(15)18)19(26)24-30(4,27)28/h5-9,11H,10H2,1-4H3,(H,24,26)
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Rattus norvegicus)		BDBM50237517
PNG
(CHEMBL4078268 | US10836758, Example 20)
Show SMILES N[C@H]1CC[C@@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(32.42,-58.42,;33.76,-57.64,;33.76,-56.1,;35.1,-55.33,;36.43,-56.1,;37.75,-55.33,;37.73,-53.78,;39.08,-52.99,;39.08,-51.45,;40.4,-50.67,;40.4,-49.14,;41.74,-51.44,;41.74,-52.99,;40.41,-53.75,;40.4,-55.29,;43.08,-50.66,;42.3,-49.32,;43.85,-49.32,;44.43,-51.43,;45.75,-50.65,;45.74,-49.12,;47.2,-48.65,;48.11,-49.87,;47.21,-51.13,;36.43,-57.64,;35.1,-58.41,)|
Show InChI InChI=1S/C16H20ClFN4O2S2/c17-12-7-15(26(23,24)22-16-20-5-6-25-16)13(18)8-14(12)21-9-10-1-3-11(19)4-2-10/h5-8,10-11,21H,1-4,9,19H2,(H,20,22)/t10-,11+
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in C57BL/6 rat embryonic DRG cells assessed as blockade of spontaneous neuronal firing by Maestro microelectrode array analysis

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
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



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50024245
PNG
(CHEMBL3325524)
Show SMILES Fc1cc(c(F)cc1OC[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1)S(=O)(=O)Nc1ncns1 |r|
Show InChI InChI=1S/C20H19ClF2N4O3S2/c21-14-3-1-12(2-4-14)15-5-6-24-9-13(15)10-30-18-7-17(23)19(8-16(18)22)32(28,29)27-20-25-11-26-31-20/h1-4,7-8,11,13,15,24H,5-6,9-10H2,(H,25,26,27)/t13-,15-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 5 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 2.20n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492-7660, USA. Electronic address: yong-jin.wu@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology...

Bioorg Med Chem 25: 5490-5505 (2017)


Article DOI: 10.1016/j.bmc.2017.08.012
BindingDB Entry DOI: 10.7270/Q20V8G8N
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM429526
PNG
(3-(5-Chloro-6-isobutoxypyridin-3-yl)-N-(cyclopropy...)
Show SMILES CC(C)COc1ncc(cc1Cl)-c1cn(C)c2cc(C(=O)NS(=O)(=O)C3CC3)c(F)cc12
Show InChI InChI=1S/C22H23ClFN3O4S/c1-12(2)11-31-22-18(23)6-13(9-25-22)17-10-27(3)20-8-16(19(24)7-15(17)20)21(28)26-32(29,30)14-4-5-14/h6-10,12,14H,4-5,11H2,1-3H3,(H,26,28)
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n/an/a 3.30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
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



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237517
PNG
(CHEMBL4078268 | US10836758, Example 20)
Show SMILES N[C@H]1CC[C@@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(32.42,-58.42,;33.76,-57.64,;33.76,-56.1,;35.1,-55.33,;36.43,-56.1,;37.75,-55.33,;37.73,-53.78,;39.08,-52.99,;39.08,-51.45,;40.4,-50.67,;40.4,-49.14,;41.74,-51.44,;41.74,-52.99,;40.41,-53.75,;40.4,-55.29,;43.08,-50.66,;42.3,-49.32,;43.85,-49.32,;44.43,-51.43,;45.75,-50.65,;45.74,-49.12,;47.2,-48.65,;48.11,-49.87,;47.21,-51.13,;36.43,-57.64,;35.1,-58.41,)|
Show InChI InChI=1S/C16H20ClFN4O2S2/c17-12-7-15(26(23,24)22-16-20-5-6-25-16)13(18)8-14(12)21-9-10-1-3-11(19)4-2-10/h5-8,10-11,21H,1-4,9,19H2,(H,20,22)/t10-,11+
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -70 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50465061
PNG
(CHEMBL4290933 | US10550080, Example 47)
Show SMILES Cn1cc(-c2ccc(cc2)C(F)(F)F)c2cc(F)c(cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C20H16F4N2O3S/c1-26-10-16(11-2-4-12(5-3-11)20(22,23)24)14-8-17(21)15(9-18(14)26)19(27)25-30(28,29)13-6-7-13/h2-5,8-10,13H,6-7H2,1H3,(H,25,27)
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)		BDBM50465061
PNG
(CHEMBL4290933 | US10550080, Example 47)
Show SMILES Cn1cc(-c2ccc(cc2)C(F)(F)F)c2cc(F)c(cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C20H16F4N2O3S/c1-26-10-16(11-2-4-12(5-3-11)20(22,23)24)14-8-17(21)15(9-18(14)26)19(27)25-30(28,29)13-6-7-13/h2-5,8-10,13H,6-7H2,1H3,(H,25,27)
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)		BDBM50237517
PNG
(CHEMBL4078268 | US10836758, Example 20)
Show SMILES N[C@H]1CC[C@@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(32.42,-58.42,;33.76,-57.64,;33.76,-56.1,;35.1,-55.33,;36.43,-56.1,;37.75,-55.33,;37.73,-53.78,;39.08,-52.99,;39.08,-51.45,;40.4,-50.67,;40.4,-49.14,;41.74,-51.44,;41.74,-52.99,;40.41,-53.75,;40.4,-55.29,;43.08,-50.66,;42.3,-49.32,;43.85,-49.32,;44.43,-51.43,;45.75,-50.65,;45.74,-49.12,;47.2,-48.65,;48.11,-49.87,;47.21,-51.13,;36.43,-57.64,;35.1,-58.41,)|
Show InChI InChI=1S/C16H20ClFN4O2S2/c17-12-7-15(26(23,24)22-16-20-5-6-25-16)13(18)8-14(12)21-9-10-1-3-11(19)4-2-10/h5-8,10-11,21H,1-4,9,19H2,(H,20,22)/t10-,11+
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in C57BL/6 mouse DRG neurons assessed as reduction in native TTX-S current amplitude by manual patch clamp electrophysiology ass...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237517
PNG
(CHEMBL4078268 | US10836758, Example 20)
Show SMILES N[C@H]1CC[C@@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(32.42,-58.42,;33.76,-57.64,;33.76,-56.1,;35.1,-55.33,;36.43,-56.1,;37.75,-55.33,;37.73,-53.78,;39.08,-52.99,;39.08,-51.45,;40.4,-50.67,;40.4,-49.14,;41.74,-51.44,;41.74,-52.99,;40.41,-53.75,;40.4,-55.29,;43.08,-50.66,;42.3,-49.32,;43.85,-49.32,;44.43,-51.43,;45.75,-50.65,;45.74,-49.12,;47.2,-48.65,;48.11,-49.87,;47.21,-51.13,;36.43,-57.64,;35.1,-58.41,)|
Show InChI InChI=1S/C16H20ClFN4O2S2/c17-12-7-15(26(23,24)22-16-20-5-6-25-16)13(18)8-14(12)21-9-10-1-3-11(19)4-2-10/h5-8,10-11,21H,1-4,9,19H2,(H,20,22)/t10-,11+
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)		BDBM50237517
PNG
(CHEMBL4078268 | US10836758, Example 20)
Show SMILES N[C@H]1CC[C@@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(32.42,-58.42,;33.76,-57.64,;33.76,-56.1,;35.1,-55.33,;36.43,-56.1,;37.75,-55.33,;37.73,-53.78,;39.08,-52.99,;39.08,-51.45,;40.4,-50.67,;40.4,-49.14,;41.74,-51.44,;41.74,-52.99,;40.41,-53.75,;40.4,-55.29,;43.08,-50.66,;42.3,-49.32,;43.85,-49.32,;44.43,-51.43,;45.75,-50.65,;45.74,-49.12,;47.2,-48.65,;48.11,-49.87,;47.21,-51.13,;36.43,-57.64,;35.1,-58.41,)|
Show InChI InChI=1S/C16H20ClFN4O2S2/c17-12-7-15(26(23,24)22-16-20-5-6-25-16)13(18)8-14(12)21-9-10-1-3-11(19)4-2-10/h5-8,10-11,21H,1-4,9,19H2,(H,20,22)/t10-,11+
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n/an/a 7.5n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -70 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237491
PNG
(CHEMBL4094887)
Show SMILES N[C@H]1CC[C@@](CCOc2cc(F)c(cc2F)S(=O)(=O)Nc2ncns2)(CC1)c1ccc(Cl)cc1 |r,wU:4.4,1.0,(66.64,-7.74,;66.69,-6.2,;65.39,-5.39,;65.44,-3.85,;66.79,-3.14,;67.56,-1.81,;69.1,-1.82,;69.86,-3.15,;71.4,-3.16,;72.17,-1.84,;73.7,-1.84,;74.47,-.51,;74.47,-3.18,;73.69,-4.51,;72.16,-4.5,;71.38,-5.83,;76.01,-3.18,;76.42,-1.69,;77.5,-2.8,;76.77,-4.52,;78.31,-4.53,;79.22,-3.29,;80.68,-3.77,;80.67,-5.31,;79.21,-5.78,;68.1,-3.93,;68.05,-5.47,;65.69,-2.04,;66.1,-.53,;65,.58,;63.49,.17,;62.41,1.26,;63.09,-1.34,;64.19,-2.44,)|
Show InChI InChI=1S/C22H23ClF2N4O3S2/c23-15-3-1-14(2-4-15)22(7-5-16(26)6-8-22)9-10-32-19-11-18(25)20(12-17(19)24)34(30,31)29-21-27-13-28-33-21/h1-4,11-13,16H,5-10,26H2,(H,27,28,29)/t16-,22-
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237522
PNG
(CHEMBL4060154 | US10836758, Example 17)
Show SMILES N[C@H]1CC[C@@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(2.3,-59.56,;2.29,-58.02,;.96,-57.25,;.96,-55.71,;2.3,-54.94,;2.3,-53.39,;3.62,-52.63,;3.61,-51.07,;4.95,-50.28,;4.95,-48.74,;6.28,-47.97,;6.28,-46.43,;7.61,-48.73,;7.61,-50.28,;6.27,-51.05,;6.28,-52.59,;8.95,-47.95,;8.18,-46.61,;9.72,-46.61,;10.3,-48.72,;11.63,-47.94,;11.62,-46.41,;13.08,-45.93,;13.99,-47.17,;13.09,-48.42,;3.62,-55.7,;3.62,-57.25,)|
Show InChI InChI=1S/C17H22ClFN4O2S2/c18-13-9-16(27(24,25)23-17-22-7-8-26-17)14(19)10-15(13)21-6-5-11-1-3-12(20)4-2-11/h7-12,21H,1-6,20H2,(H,22,23)/t11-,12+
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50465062
PNG
(CHEMBL4279180 | US10550080, Example 2)
Show SMILES CC(C)COc1ncc(cc1Cl)-c1cn(C)c2cc(ccc12)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C20H22ClN3O4S/c1-12(2)11-28-20-17(21)7-14(9-22-20)16-10-24(3)18-8-13(5-6-15(16)18)19(25)23-29(4,26)27/h5-10,12H,11H2,1-4H3,(H,23,25)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM429490
PNG
(N-(cyclopropylsulfonyl)-1-methyl-3-(4-(trifluorome...)
Show SMILES Cn1cc(-c2ccc(cc2)C(F)(F)F)c2ccc(cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C20H17F3N2O3S/c1-25-11-17(12-2-5-14(6-3-12)20(21,22)23)16-9-4-13(10-18(16)25)19(26)24-29(27,28)15-7-8-15/h2-6,9-11,15H,7-8H2,1H3,(H,24,26)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237518
PNG
(CHEMBL4076444 | US10836758, Example 4)
Show SMILES Fc1cc(NCCC2CCCCN2)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C16H20ClFN4O2S2/c17-12-9-15(26(23,24)22-16-21-7-8-25-16)13(18)10-14(12)20-6-4-11-3-1-2-5-19-11/h7-11,19-20H,1-6H2,(H,21,22)
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n/an/a 8.40n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237521
PNG
(CHEMBL4101437)
Show SMILES N[C@H]1CC[C@@](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)(CC1)c1ccccc1 |r,wU:4.4,1.0,(22.89,-44.29,;22.94,-42.75,;21.64,-41.94,;21.69,-40.41,;23.04,-39.69,;23.82,-38.36,;25.35,-38.37,;26.12,-39.7,;27.66,-39.71,;28.42,-38.39,;29.95,-38.39,;30.73,-37.06,;30.73,-39.73,;29.95,-41.06,;28.41,-41.06,;27.63,-42.38,;32.26,-39.74,;32.68,-38.25,;33.76,-39.35,;33.03,-41.08,;34.57,-41.08,;35.48,-39.84,;36.94,-40.32,;36.93,-41.86,;35.47,-42.33,;24.36,-40.48,;24.3,-42.03,;21.94,-38.59,;22.35,-37.08,;21.25,-35.98,;19.75,-36.38,;19.34,-37.89,;20.44,-38.99,)|
Show InChI InChI=1S/C23H26ClFN4O2S2/c24-18-14-21(33(30,31)29-22-28-12-13-32-22)19(25)15-20(18)27-11-10-23(8-6-17(26)7-9-23)16-4-2-1-3-5-16/h1-5,12-15,17,27H,6-11,26H2,(H,28,29)/t17-,23-
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n/an/a 9n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)		BDBM429526
PNG
(3-(5-Chloro-6-isobutoxypyridin-3-yl)-N-(cyclopropy...)
Show SMILES CC(C)COc1ncc(cc1Cl)-c1cn(C)c2cc(C(=O)NS(=O)(=O)C3CC3)c(F)cc12
Show InChI InChI=1S/C22H23ClFN3O4S/c1-12(2)11-31-22-18(23)6-13(9-25-22)17-10-27(3)20-8-16(19(24)7-15(17)20)21(28)26-32(29,30)14-4-5-14/h6-10,12,14H,4-5,11H2,1-3H3,(H,26,28)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237506
PNG
(CHEMBL4098912)
Show SMILES N[C@H]1CC[C@@](CCOc2cc(F)c(cc2Cl)S(=O)(=O)Nc2ncns2)(CC1)c1ccccc1 |r,wU:4.4,1.0,(70.59,-20.09,;70.64,-18.56,;69.33,-17.74,;69.38,-16.21,;70.73,-15.49,;71.51,-14.16,;73.05,-14.17,;73.81,-15.51,;75.35,-15.52,;76.11,-14.19,;77.65,-14.2,;78.42,-12.87,;78.42,-15.54,;77.64,-16.87,;76.1,-16.86,;75.32,-18.18,;79.96,-15.54,;80.37,-14.05,;81.45,-15.15,;80.72,-16.88,;82.26,-16.88,;83.17,-15.64,;84.63,-16.12,;84.62,-17.66,;83.16,-18.13,;72.05,-16.29,;72,-17.83,;69.63,-14.39,;70.04,-12.89,;68.95,-11.79,;67.44,-12.19,;67.04,-13.7,;68.14,-14.79,)|
Show InChI InChI=1S/C22H24ClFN4O3S2/c23-17-12-20(33(29,30)28-21-26-14-27-32-21)18(24)13-19(17)31-11-10-22(8-6-16(25)7-9-22)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11,25H2,(H,26,27,28)/t16-,22-
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237526
PNG
(CHEMBL4092078 | US10836758, Example 12)
Show SMILES Fc1cc(NCC2(CN3CCCC3)CC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C18H22ClFN4O2S2/c19-13-9-16(28(25,26)23-17-21-5-8-27-17)14(20)10-15(13)22-11-18(3-4-18)12-24-6-1-2-7-24/h5,8-10,22H,1-4,6-7,11-12H2,(H,21,23)
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50465058
PNG
(CHEMBL4280298 | US10550080, Example 39)
Show SMILES CC(C)COc1ncc(cc1Cl)-c1nn(C)c2cc(ccc12)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-15(20)7-13(9-21-19)17-14-6-5-12(8-16(14)24(3)22-17)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)		BDBM50465062
PNG
(CHEMBL4279180 | US10550080, Example 2)
Show SMILES CC(C)COc1ncc(cc1Cl)-c1cn(C)c2cc(ccc12)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C20H22ClN3O4S/c1-12(2)11-28-20-17(21)7-14(9-22-20)16-10-24(3)18-8-13(5-6-15(16)18)19(25)23-29(4,26)27/h5-10,12H,11H2,1-4H3,(H,23,25)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237525
PNG
(CHEMBL4078252 | US10836758, Example 2)
Show SMILES Fc1cc(NCCC2CCCNC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C16H20ClFN4O2S2/c17-12-8-15(26(23,24)22-16-21-6-7-25-16)13(18)9-14(12)20-5-3-11-2-1-4-19-10-11/h6-9,11,19-20H,1-5,10H2,(H,21,22)
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237526
PNG
(CHEMBL4092078 | US10836758, Example 12)
Show SMILES Fc1cc(NCC2(CN3CCCC3)CC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C18H22ClFN4O2S2/c19-13-9-16(28(25,26)23-17-21-5-8-27-17)14(20)10-15(13)22-11-18(3-4-18)12-24-6-1-2-7-24/h5,8-10,22H,1-4,6-7,11-12H2,(H,21,23)
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -70 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50465060
PNG
(CHEMBL4276864 | US10550080, Example 49)
Show SMILES Cn1cc(-c2ccc(cc2)C(F)F)c2cc(F)c(cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C20H17F3N2O3S/c1-25-10-16(11-2-4-12(5-3-11)19(22)23)14-8-17(21)15(9-18(14)25)20(26)24-29(27,28)13-6-7-13/h2-5,8-10,13,19H,6-7H2,1H3,(H,24,26)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)		BDBM50465060
PNG
(CHEMBL4276864 | US10550080, Example 49)
Show SMILES Cn1cc(-c2ccc(cc2)C(F)F)c2cc(F)c(cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C20H17F3N2O3S/c1-25-10-16(11-2-4-12(5-3-11)19(22)23)14-8-17(21)15(9-18(14)25)20(26)24-29(27,28)13-6-7-13/h2-5,8-10,13,19H,6-7H2,1H3,(H,24,26)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)		BDBM50465058
PNG
(CHEMBL4280298 | US10550080, Example 39)
Show SMILES CC(C)COc1ncc(cc1Cl)-c1nn(C)c2cc(ccc12)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-15(20)7-13(9-21-19)17-14-6-5-12(8-16(14)24(3)22-17)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Rattus norvegicus)		BDBM50237517
PNG
(CHEMBL4078268 | US10836758, Example 20)
Show SMILES N[C@H]1CC[C@@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:4.4,1.0,(32.42,-58.42,;33.76,-57.64,;33.76,-56.1,;35.1,-55.33,;36.43,-56.1,;37.75,-55.33,;37.73,-53.78,;39.08,-52.99,;39.08,-51.45,;40.4,-50.67,;40.4,-49.14,;41.74,-51.44,;41.74,-52.99,;40.41,-53.75,;40.4,-55.29,;43.08,-50.66,;42.3,-49.32,;43.85,-49.32,;44.43,-51.43,;45.75,-50.65,;45.74,-49.12,;47.2,-48.65,;48.11,-49.87,;47.21,-51.13,;36.43,-57.64,;35.1,-58.41,)|
Show InChI InChI=1S/C16H20ClFN4O2S2/c17-12-7-15(26(23,24)22-16-20-5-6-25-16)13(18)8-14(12)21-9-10-1-3-11(19)4-2-10/h5-8,10-11,21H,1-4,9,19H2,(H,20,22)/t10-,11+
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of rat Nav1.7 assessed as reduction in peak inward current at -70 mV holding potential measured after 600 secs by manual patch clamp elect...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50518633
PNG
(CHEMBL4524193)
Show SMILES Cn1nc(-c2ccc(cc2)C(F)(F)F)c2cc(F)c(cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C19H15F4N3O3S/c1-26-16-9-13(18(27)25-30(28,29)12-6-7-12)15(20)8-14(16)17(24-26)10-2-4-11(5-3-10)19(21,22)23/h2-5,8-9,12H,6-7H2,1H3,(H,25,27)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50465057
PNG
(CHEMBL4292013 | US10550080, Example 46)
Show SMILES Cn1cc(-c2ccc(cc2)C(F)(F)F)c2cc(F)c(cc12)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C18H14F4N2O3S/c1-24-9-14(10-3-5-11(6-4-10)18(20,21)22)12-7-15(19)13(8-16(12)24)17(25)23-28(2,26)27/h3-9H,1-2H3,(H,23,25)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237508
PNG
(CHEMBL4071098 | US10836758, Example 13)
Show SMILES Fc1cc(NCCC2CCNC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C15H18ClFN4O2S2/c16-11-7-14(25(22,23)21-15-20-5-6-24-15)12(17)8-13(11)19-4-2-10-1-3-18-9-10/h5-8,10,18-19H,1-4,9H2,(H,20,21)
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)		BDBM429527
PNG
(5-Fluoro-3-(6-isobutoxypyridin-3-yl)-1-methyl-N-(m...)
Show SMILES CC(C)COc1ccc(cn1)-c1cn(C)c2cc(C(=O)NS(C)(=O)=O)c(F)cc12
Show InChI InChI=1S/C20H22FN3O4S/c1-12(2)11-28-19-6-5-13(9-22-19)16-10-24(3)18-8-15(17(21)7-14(16)18)20(25)23-29(4,26)27/h5-10,12H,11H2,1-4H3,(H,23,25)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237516
PNG
(CHEMBL4080712 | US10836758, Example 18)
Show SMILES N[C@H]1CC[C@H](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:1.0,wD:4.4,(12.18,-61.35,;12.18,-59.81,;10.84,-59.04,;10.84,-57.5,;12.18,-56.73,;12.18,-55.19,;13.5,-54.42,;13.49,-52.86,;14.83,-52.07,;14.83,-50.53,;16.16,-49.76,;16.16,-48.22,;17.49,-50.53,;17.49,-52.07,;16.16,-52.84,;16.16,-54.38,;18.83,-49.74,;18.06,-48.41,;19.6,-48.4,;20.18,-50.51,;21.51,-49.73,;21.5,-48.2,;22.96,-47.73,;23.87,-48.96,;22.97,-50.21,;13.51,-57.5,;13.5,-59.05,)|
Show InChI InChI=1S/C17H22ClFN4O2S2/c18-13-9-16(27(24,25)23-17-22-7-8-26-17)14(19)10-15(13)21-6-5-11-1-3-12(20)4-2-11/h7-12,21H,1-6,20H2,(H,22,23)/t11-,12-
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237520
PNG
(CHEMBL4088581 | US10836758, Example 3)
Show SMILES Fc1cc(NCCC2CCCCN2)c(Cl)cc1S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C15H19ClFN5O2S2/c16-11-7-14(26(23,24)22-15-20-9-21-25-15)12(17)8-13(11)19-6-4-10-3-1-2-5-18-10/h7-10,18-19H,1-6H2,(H,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237493
PNG
(CHEMBL4102633)
Show SMILES N[C@H]1CC[C@@](CCOc2cc(F)c(cc2F)S(=O)(=O)Nc2ncns2)(CC1)c1ccccc1 |r,wU:4.4,1.0,(27.38,-21.24,;27.43,-19.7,;26.12,-18.89,;26.17,-17.36,;27.52,-16.64,;28.3,-15.31,;29.84,-15.32,;30.6,-16.66,;32.14,-16.66,;32.9,-15.34,;34.44,-15.34,;35.21,-14.01,;35.21,-16.69,;34.43,-18.01,;32.89,-18.01,;32.11,-19.33,;36.74,-16.69,;37.16,-15.2,;38.24,-16.3,;37.51,-18.03,;39.05,-18.03,;39.95,-16.79,;41.42,-17.27,;41.41,-18.81,;39.94,-19.28,;28.84,-17.43,;28.79,-18.98,;26.42,-15.54,;26.83,-14.03,;25.74,-12.93,;24.23,-13.33,;23.83,-14.85,;24.93,-15.94,)|
Show InChI InChI=1S/C22H24F2N4O3S2/c23-17-13-20(33(29,30)28-21-26-14-27-32-21)18(24)12-19(17)31-11-10-22(8-6-16(25)7-9-22)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11,25H2,(H,26,27,28)/t16-,22-
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50465061
PNG
(CHEMBL4290933 | US10550080, Example 47)
Show SMILES Cn1cc(-c2ccc(cc2)C(F)(F)F)c2cc(F)c(cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C20H16F4N2O3S/c1-26-10-16(11-2-4-12(5-3-11)20(22,23)24)14-8-17(21)15(9-18(14)26)19(27)25-30(28,29)13-6-7-13/h2-5,8-10,13H,6-7H2,1H3,(H,25,27)
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237499
PNG
(CHEMBL4076627 | US10836758, Example 19)
Show SMILES N[C@H]1CC[C@@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2ncns2)CC1 |r,wU:4.4,1.0,(19.01,-58.71,;20.34,-57.93,;20.34,-56.39,;21.68,-55.62,;23.01,-56.39,;24.33,-55.62,;24.31,-54.07,;25.66,-53.28,;25.66,-51.74,;26.98,-50.96,;26.98,-49.43,;28.32,-51.73,;28.32,-53.28,;26.99,-54.05,;26.98,-55.58,;29.66,-50.95,;28.88,-49.61,;30.43,-49.61,;31.01,-51.72,;32.33,-50.94,;32.32,-49.41,;33.78,-48.94,;34.69,-50.16,;33.79,-51.42,;23.01,-57.93,;21.68,-58.7,)|
Show InChI InChI=1S/C15H19ClFN5O2S2/c16-11-5-14(26(23,24)22-15-20-8-21-25-15)12(17)6-13(11)19-7-9-1-3-10(18)4-2-9/h5-6,8-10,19H,1-4,7,18H2,(H,20,21,22)/t9-,10+
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237528
PNG
(CHEMBL4064193)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Nc1cc(F)c(cc1Cl)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C19H26ClFN4O2S2/c1-18(2)10-12(11-19(3,4)25(18)5)23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-6-7-28-17/h6-9,12,23H,10-11H2,1-5H3,(H,22,24)
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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -70 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50465063
PNG
(CHEMBL4287506 | US10550080, Example 45)
Show SMILES CC(C)COc1ccc(cn1)-c1cn(C)c2cc(C(=O)NS(=O)(=O)C3CC3)c(F)cc12
Show InChI InChI=1S/C22H24FN3O4S/c1-13(2)12-30-21-7-4-14(10-24-21)18-11-26(3)20-9-17(19(23)8-16(18)20)22(27)25-31(28,29)15-5-6-15/h4,7-11,13,15H,5-6,12H2,1-3H3,(H,25,27)
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50518633
PNG
(CHEMBL4524193)
Show SMILES Cn1nc(-c2ccc(cc2)C(F)(F)F)c2cc(F)c(cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C19H15F4N3O3S/c1-26-16-9-13(18(27)25-30(28,29)12-6-7-12)15(20)8-14(16)17(24-26)10-2-4-11(5-3-10)19(21,22)23/h2-5,8-9,12H,6-7H2,1H3,(H,25,27)
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM429482
PNG
(3-(4-Isobutylphenyl)-1-methyl-N-(methylsulfonyl)-1...)
Show SMILES CC(C)Cc1ccc(cc1)-c1cn(C)c2cc(ccc12)C(=O)NS(C)(=O)=O
Show InChI InChI=1S/C21H24N2O3S/c1-14(2)11-15-5-7-16(8-6-15)19-13-23(3)20-12-17(9-10-18(19)20)21(24)22-27(4,25)26/h5-10,12-14H,11H2,1-4H3,(H,22,24)
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)		BDBM50465063
PNG
(CHEMBL4287506 | US10550080, Example 45)
Show SMILES CC(C)COc1ccc(cn1)-c1cn(C)c2cc(C(=O)NS(=O)(=O)C3CC3)c(F)cc12
Show InChI InChI=1S/C22H24FN3O4S/c1-13(2)12-30-21-7-4-14(10-24-21)18-11-26(3)20-9-17(19(23)8-16(18)20)22(27)25-31(28,29)15-5-6-15/h4,7-11,13,15H,5-6,12H2,1-3H3,(H,25,27)
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n/an/a 24n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM429527
PNG
(5-Fluoro-3-(6-isobutoxypyridin-3-yl)-1-methyl-N-(m...)
Show SMILES CC(C)COc1ccc(cn1)-c1cn(C)c2cc(C(=O)NS(C)(=O)=O)c(F)cc12
Show InChI InChI=1S/C20H22FN3O4S/c1-12(2)11-28-19-6-5-13(9-22-19)16-10-24(3)18-8-15(17(21)7-14(16)18)20(25)23-29(4,26)27/h5-10,12H,11H2,1-4H3,(H,23,25)
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n/an/a 25n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50239250
PNG
(CHEMBL4086080)
Show SMILES CNC(=O)c1c(oc2ccc(cc12)-c1cc(ccc1C)C(=O)NC1(CC1)c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H26FN3O3/c1-19-3-4-22(30(37)36-32(13-14-32)23-11-15-35-16-12-23)18-25(19)21-7-10-27-26(17-21)28(31(38)34-2)29(39-27)20-5-8-24(33)9-6-20/h3-12,15-18H,13-14H2,1-2H3,(H,34,38)(H,36,37)
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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP2C8 (unknown origin)

J Med Chem 60: 4369-4385 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00328
BindingDB Entry DOI: 10.7270/Q20R9RKB
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50465059
PNG
(CHEMBL4283748 | US10550080, Example 35)
Show SMILES Cn1cc(-c2cnc(OCC3CC3)c(Cl)c2)c2ccc(cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C22H22ClN3O4S/c1-26-11-18(15-8-19(23)22(24-10-15)30-12-13-2-3-13)17-7-4-14(9-20(17)26)21(27)25-31(28,29)16-5-6-16/h4,7-11,13,16H,2-3,5-6,12H2,1H3,(H,25,27)
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KEGG

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n/an/a 27n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method

J Med Chem 62: 831-856 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01550
BindingDB Entry DOI: 10.7270/Q24M97XG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50237528
PNG
(CHEMBL4064193)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Nc1cc(F)c(cc1Cl)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C19H26ClFN4O2S2/c1-18(2)10-12(11-19(3,4)25(18)5)23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-6-7-28-17/h6-9,12,23H,10-11H2,1-5H3,(H,22,24)
PDB

KEGG

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Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured af...

J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
BindingDB Entry DOI: 10.7270/Q2057J69
More data for this
Ligand-Target Pair
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