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Compile Data Set for Download or QSAR

Found 175 hits with Last Name = 'mosure' and Initial = 'k'   
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 protein type IX alpha subunit


(Rattus norvegicus)
BDBM50237517
PNG
(CHEMBL4078268)
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,)|
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
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=1/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-/s2
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237517
PNG
(CHEMBL4078268)
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,)|
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


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


(Mus musculus)
BDBM50237517
PNG
(CHEMBL4078268)
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,)|
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237517
PNG
(CHEMBL4078268)
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,)|
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


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


(Mus musculus)
BDBM50237517
PNG
(CHEMBL4078268)
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,)|
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n/an/a 7.5n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237522
PNG
(CHEMBL4060154)
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,)|
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
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,)|
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237518
PNG
(CHEMBL4076444)
Show SMILES Fc1cc(NCCC2CCCCN2)c(Cl)cc1S(=O)(=O)Nc1nccs1
PDB

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n/an/a 8.40n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(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,)|
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n/an/a 9n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(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,)|
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237526
PNG
(CHEMBL4092078)
Show SMILES Fc1cc(NCC2(CN3CCCC3)CC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
PDB

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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


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


(Rattus norvegicus)
BDBM50237517
PNG
(CHEMBL4078268)
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,)|
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237526
PNG
(CHEMBL4092078)
Show SMILES Fc1cc(NCC2(CN3CCCC3)CC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
PDB

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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237525
PNG
(CHEMBL4078252)
Show SMILES Fc1cc(NCCC2CCCNC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
PDB

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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237516
PNG
(CHEMBL4080712)
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,)|
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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237508
PNG
(CHEMBL4071098)
Show SMILES Fc1cc(NCCC2CCNC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
PDB

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n/an/a 14n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237520
PNG
(CHEMBL4088581)
Show SMILES Fc1cc(NCCC2CCCCN2)c(Cl)cc1S(=O)(=O)Nc1ncns1
PDB

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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
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,)|
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237499
PNG
(CHEMBL4076627)
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,)|
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237528
PNG
(CHEMBL4064193)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Nc1cc(F)c(cc1Cl)S(=O)(=O)Nc1nccs1
PDB

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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
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
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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development , P.O. Box 5100, 5 Research Parkway, Wallingford, Connecticut 06492, United States.

Curated by ChEMBL




J Med Chem 60: 4369-4385 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00328
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237528
PNG
(CHEMBL4064193)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Nc1cc(F)c(cc1Cl)S(=O)(=O)Nc1nccs1
PDB

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



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237509
PNG
(CHEMBL4103940)
Show SMILES Fc1cc(NCCC2CNC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
PDB

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n/an/a 29n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


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


(Mus musculus)
BDBM50237528
PNG
(CHEMBL4064193)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Nc1cc(F)c(cc1Cl)S(=O)(=O)Nc1nccs1
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237532
PNG
(CHEMBL4096299)
Show SMILES Fc1cc(NCCC2CCNCC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
PDB

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n/an/a 42n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237523
PNG
(CHEMBL4085278)
Show SMILES Fc1cc(NC[C@H]2CCCNC2)c(Cl)cc1S(=O)(=O)Nc1nccs1 |r|
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n/an/a 49n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


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


(Mus musculus)
BDBM50237526
PNG
(CHEMBL4092078)
Show SMILES Fc1cc(NCC2(CN3CCCC3)CC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
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n/an/a 51n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237510
PNG
(CHEMBL4062380)
Show SMILES Fc1cc(NC[C@@H]2CCCNC2)c(Cl)cc1S(=O)(=O)Nc1nccs1 |r|
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n/an/a 57n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50239251
PNG
(CHEMBL4096241)
Show SMILES CNC(=O)c1c(oc2ccc(cc12)-c1cc(ccc1C)C(=O)NC1(CC1)c1cccnc1)-c1ccc(F)cc1
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n/an/a 63n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development , P.O. Box 5100, 5 Research Parkway, Wallingford, Connecticut 06492, United States.

Curated by ChEMBL




J Med Chem 60: 4369-4385 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00328
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237511
PNG
(CHEMBL4072007)
Show SMILES CN[C@H]1CC[C@@](CCOc2cc(F)c(cc2F)S(=O)(=O)Nc2ncns2)(CC1)c1ccccc1 |r,wU:5.5,2.1,(27.81,-33.45,;26.5,-32.64,;26.55,-31.1,;25.25,-30.29,;25.3,-28.76,;26.65,-28.04,;27.42,-26.71,;28.96,-26.72,;29.72,-28.06,;31.26,-28.06,;32.03,-26.74,;33.56,-26.74,;34.33,-25.41,;34.33,-28.09,;33.55,-29.41,;32.02,-29.41,;31.24,-30.73,;35.87,-28.09,;36.28,-26.6,;37.37,-27.7,;36.63,-29.43,;38.17,-29.43,;39.08,-28.19,;40.54,-28.67,;40.54,-30.21,;39.07,-30.68,;27.96,-28.83,;27.91,-30.38,;25.55,-26.94,;25.96,-25.43,;24.86,-24.33,;23.35,-24.73,;22.95,-26.25,;24.05,-27.34,)|
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n/an/a 64n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237514
PNG
(CHEMBL4089010)
Show SMILES Fc1cc(NCC2CNCCO2)c(Cl)cc1S(=O)(=O)Nc1nccs1
PDB

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n/an/a 69n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237512
PNG
(CHEMBL4091922)
Show SMILES CN1CCC(CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1
PDB

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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50239250
PNG
(CHEMBL4086080)
Show SMILES CNC(=O)c1c(oc2ccc(cc12)-c1cc(ccc1C)C(=O)NC1(CC1)c1ccncc1)-c1ccc(F)cc1
PDB
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n/an/a 73n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development , P.O. Box 5100, 5 Research Parkway, Wallingford, Connecticut 06492, United States.

Curated by ChEMBL




J Med Chem 60: 4369-4385 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00328
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237503
PNG
(CHEMBL4093720)
Show SMILES C[C@@]1(CCOc2cc(F)c(cc2F)S(=O)(=O)Nc2ncns2)CC[C@H](N)CC1 |r,wU:1.1,24.26,(59.23,-38.27,;60.33,-39.38,;61.11,-38.05,;62.65,-38.05,;63.41,-39.39,;64.95,-39.4,;65.72,-38.08,;67.25,-38.08,;68.03,-36.75,;68.03,-39.42,;67.25,-40.75,;65.71,-40.74,;64.93,-42.07,;69.56,-39.42,;69.98,-37.93,;71.06,-39.04,;70.33,-40.76,;71.87,-40.77,;72.78,-39.53,;74.24,-40.01,;74.24,-41.55,;72.77,-42.02,;58.98,-40.09,;58.93,-41.63,;60.24,-42.44,;60.19,-43.98,;61.6,-41.72,;61.65,-40.17,)|
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n/an/a 78n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237504
PNG
(CHEMBL4067455)
Show SMILES Fc1cc(c(F)cc1OCCC1(CCNCC1)c1ccc(Cl)cc1)S(=O)(=O)Nc1ncns1
PDB

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n/an/a 78n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50237513
PNG
(CHEMBL4063378)
Show SMILES Fc1cc(c(F)cc1OCC[C@@]1(CC[C@@H](CC1)NC1CC1)c1ccccc1)S(=O)(=O)Nc1ncns1 |r,wU:14.18,11.11,(31.13,-18.84,;31.91,-17.51,;33.45,-17.52,;34.23,-16.19,;33.46,-14.85,;34.23,-13.52,;31.92,-14.85,;31.16,-16.17,;29.62,-16.16,;28.85,-14.82,;27.31,-14.82,;26.54,-16.15,;25.18,-16.86,;25.14,-18.4,;26.44,-19.21,;27.8,-18.49,;27.85,-16.94,;26.39,-20.75,;25.04,-21.47,;23.52,-21.43,;24.24,-22.77,;25.44,-15.04,;23.94,-15.45,;22.84,-14.35,;23.24,-12.84,;24.75,-12.44,;25.85,-13.54,;35.77,-16.19,;36.18,-14.7,;37.26,-15.81,;36.53,-17.53,;38.07,-17.54,;38.98,-16.3,;40.44,-16.78,;40.44,-18.32,;38.97,-18.79,)|
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n/an/a 90n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237513
PNG
(CHEMBL4063378)
Show SMILES Fc1cc(c(F)cc1OCC[C@@]1(CC[C@@H](CC1)NC1CC1)c1ccccc1)S(=O)(=O)Nc1ncns1 |r,wU:14.18,11.11,(31.13,-18.84,;31.91,-17.51,;33.45,-17.52,;34.23,-16.19,;33.46,-14.85,;34.23,-13.52,;31.92,-14.85,;31.16,-16.17,;29.62,-16.16,;28.85,-14.82,;27.31,-14.82,;26.54,-16.15,;25.18,-16.86,;25.14,-18.4,;26.44,-19.21,;27.8,-18.49,;27.85,-16.94,;26.39,-20.75,;25.04,-21.47,;23.52,-21.43,;24.24,-22.77,;25.44,-15.04,;23.94,-15.45,;22.84,-14.35,;23.24,-12.84,;24.75,-12.44,;25.85,-13.54,;35.77,-16.19,;36.18,-14.7,;37.26,-15.81,;36.53,-17.53,;38.07,-17.54,;38.98,-16.3,;40.44,-16.78,;40.44,-18.32,;38.97,-18.79,)|
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n/an/a 105n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237531
PNG
(CHEMBL4077266)
Show SMILES N[C@H]1CC[C@](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)(CC1)c1ccccc1 |r,wU:1.0,wD:4.4,(42.57,-44.7,;42.62,-43.17,;41.32,-42.35,;41.37,-40.82,;42.72,-40.1,;43.49,-38.77,;45.03,-38.78,;45.8,-40.12,;47.33,-40.12,;48.1,-38.8,;49.63,-38.81,;50.4,-37.47,;50.4,-40.15,;49.63,-41.48,;48.09,-41.47,;47.31,-42.79,;51.94,-40.15,;52.35,-38.66,;53.44,-39.76,;52.71,-41.49,;54.25,-41.49,;55.15,-40.25,;56.62,-40.73,;56.61,-42.27,;55.14,-42.74,;44.03,-40.9,;43.98,-42.44,;41.62,-39,;42.03,-37.49,;40.93,-36.39,;39.42,-36.79,;39.02,-38.31,;40.12,-39.4,)|
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n/an/a 164n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237500
PNG
(CHEMBL4096711)
Show SMILES ON1CCC[C@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r|
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n/an/a 186n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237505
PNG
(CHEMBL4072107)
Show SMILES ON1CCC[C@@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r|
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n/an/a 207n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237502
PNG
(CHEMBL4067257)
Show SMILES CN1CCCC(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1
PDB

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n/an/a 264n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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,)|
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n/an/a 270n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(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,)|
PDB
MMDB

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n/an/a 280n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237530
PNG
(CHEMBL4098339)
Show SMILES CC(=O)N1CCCC(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1
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n/an/a 324n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237501
PNG
(CHEMBL4071551)
Show SMILES Fc1cc(NCC2CNC2)c(Cl)cc1S(=O)(=O)Nc1nccs1
PDB

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n/an/a 339n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50239251
PNG
(CHEMBL4096241)
Show SMILES CNC(=O)c1c(oc2ccc(cc12)-c1cc(ccc1C)C(=O)NC1(CC1)c1cccnc1)-c1ccc(F)cc1
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Bristol-Myers Squibb Research and Development , P.O. Box 5100, 5 Research Parkway, Wallingford, Connecticut 06492, United States.

Curated by ChEMBL




J Med Chem 60: 4369-4385 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00328
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237529
PNG
(CHEMBL4087898)
Show SMILES C[C@]1(CCOc2cc(F)c(cc2F)S(=O)(=O)Nc2ncns2)CC[C@H](N)CC1 |r,wU:24.26,wD:1.1,(76.43,-36.87,;77.53,-37.98,;78.31,-36.65,;79.85,-36.65,;80.61,-37.99,;82.15,-38,;82.91,-36.68,;84.45,-36.68,;85.22,-35.35,;85.22,-38.02,;84.44,-39.35,;82.91,-39.34,;82.12,-40.67,;86.76,-38.02,;87.17,-36.53,;88.26,-37.64,;87.53,-39.36,;89.07,-39.37,;89.98,-38.13,;91.44,-38.61,;91.43,-40.15,;89.97,-40.62,;76.18,-38.69,;76.13,-40.23,;77.44,-41.04,;77.38,-42.58,;78.8,-40.32,;78.85,-38.77,)|
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n/an/a 383n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


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


(Homo sapiens (Human))
BDBM50237492
PNG
(CHEMBL4065188)
Show SMILES N[C@H]1CC[C@](CCOc2cc(F)c(cc2F)S(=O)(=O)Nc2ncns2)(CC1)c1ccc(Cl)cc1 |r,wU:1.0,wD:4.4,(6.2,-22.18,;6.25,-20.64,;4.94,-19.82,;4.99,-18.29,;6.34,-17.57,;7.12,-16.25,;8.66,-16.25,;9.42,-17.59,;10.96,-17.6,;11.72,-16.28,;13.26,-16.28,;14.03,-14.95,;14.03,-17.62,;13.25,-18.95,;11.71,-18.94,;10.93,-20.27,;15.57,-17.62,;15.98,-16.13,;17.06,-17.23,;16.33,-18.96,;17.87,-18.97,;18.78,-17.73,;20.24,-18.21,;20.23,-19.74,;18.77,-20.21,;7.66,-18.37,;7.61,-19.91,;5.24,-16.47,;5.65,-14.97,;4.56,-13.87,;3.05,-14.27,;1.96,-13.18,;2.65,-15.78,;3.75,-16.88,)|
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n/an/a 388n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01918
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50237519
PNG
(CHEMBL4097237)
Show SMILES N[C@H]1CC[C@H](CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)CC1 |r,wU:1.0,wD:4.4,(46.21,-58.36,;47.55,-57.58,;47.55,-56.04,;48.89,-55.27,;50.21,-56.04,;51.54,-55.27,;51.52,-53.72,;52.86,-52.92,;52.86,-51.39,;54.19,-50.61,;54.19,-49.08,;55.53,-51.38,;55.53,-52.93,;54.19,-53.69,;54.19,-55.23,;56.86,-50.6,;56.09,-49.26,;57.63,-49.26,;58.21,-51.37,;59.53,-50.59,;59.53,-49.05,;60.99,-48.58,;61.89,-49.81,;61,-51.06,;50.21,-57.58,;48.88,-58.35,)|
PDB

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UniProtKB/SwissProt

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n/an/a 398n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL




J Med Chem 60: 2513-2525 (2017)


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