Found 294 hits with Last Name = 'arvidsson' and Initial = 'pi' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM13934
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-... |
Bioorg Med Chem Lett 21: 2274-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.105
BindingDB Entry DOI: 10.7270/Q2QZ2DST |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
HIV-1 protease
(Human immunodeficiency virus) | BDBM13934
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | PDB
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University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2... |
Eur J Med Chem 46: 3976-85 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418800
(CHEMBL1797395)Show SMILES CCc1onc(c1NC(=O)OCc1c(F)cccc1Cl)-c1c(Cl)cccc1Cl |(12.19,-25.21,;12.82,-26.62,;11.92,-27.87,;10.38,-27.87,;9.9,-29.34,;11.15,-30.25,;12.4,-29.33,;13.86,-29.8,;15.18,-29.01,;15.16,-27.47,;16.53,-29.75,;17.85,-28.96,;19.2,-29.71,;19.21,-31.24,;17.89,-32.03,;20.56,-31.99,;21.88,-31.2,;21.85,-29.65,;20.5,-28.91,;20.47,-27.37,;11.16,-31.79,;9.83,-32.56,;8.49,-31.79,;9.83,-34.1,;11.16,-34.87,;12.5,-34.1,;12.49,-32.55,;13.82,-31.78,)| Show InChI InChI=1S/C19H14Cl3FN2O3/c1-2-15-17(18(25-28-15)16-12(21)6-3-7-13(16)22)24-19(26)27-9-10-11(20)5-4-8-14(10)23/h3-8H,2,9H2,1H3,(H,24,26) | PDB
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| n/a | n/a | 9.33 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418784
(CHEMBL1797399)Show SMILES Cc1onc(c1NC(=O)OCc1c(F)cccc1Cl)-c1c(C)cccc1C |(33.16,-37.18,;32.26,-38.43,;30.72,-38.43,;30.24,-39.9,;31.49,-40.81,;32.74,-39.89,;34.2,-40.36,;35.52,-39.57,;35.49,-38.03,;36.87,-40.31,;38.19,-39.52,;39.54,-40.27,;39.55,-41.81,;38.23,-42.6,;40.9,-42.55,;42.22,-41.76,;42.19,-40.21,;40.84,-39.47,;40.81,-37.93,;31.5,-42.35,;30.17,-43.12,;28.83,-42.35,;30.17,-44.66,;31.5,-45.44,;32.84,-44.66,;32.83,-43.11,;34.16,-42.34,)| Show InChI InChI=1S/C20H18ClFN2O3/c1-11-6-4-7-12(2)17(11)19-18(13(3)27-24-19)23-20(25)26-10-14-15(21)8-5-9-16(14)22/h4-9H,10H2,1-3H3,(H,23,25) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418789
(CHEMBL1797391)Show SMILES CC(C)Oc1ccc(COC(=O)Nc2c(C)onc2-c2c(Cl)cccc2Cl)cn1 |(7.49,-20.61,;6.15,-19.87,;6.12,-18.33,;4.83,-20.66,;3.48,-19.92,;3.45,-18.37,;2.1,-17.63,;.79,-18.43,;-.55,-17.68,;-1.87,-18.47,;-3.22,-17.73,;-3.25,-16.19,;-4.54,-18.52,;-6.01,-18.05,;-6.49,-16.59,;-5.58,-15.34,;-8.03,-16.59,;-8.5,-18.06,;-7.25,-18.97,;-7.24,-20.51,;-8.57,-21.28,;-9.91,-20.51,;-8.58,-22.82,;-7.24,-23.6,;-5.9,-22.82,;-5.91,-21.27,;-4.58,-20.5,;.81,-19.97,;2.16,-20.71,)| Show InChI InChI=1S/C20H19Cl2N3O4/c1-11(2)28-16-8-7-13(9-23-16)10-27-20(26)24-18-12(3)29-25-19(18)17-14(21)5-4-6-15(17)22/h4-9,11H,10H2,1-3H3,(H,24,26) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418791
(CHEMBL1797388)Show SMILES Cc1onc(c1NC(=O)OCc1ccccc1Cl)-c1c(Cl)cccc1Cl |(15.73,5.12,;14.83,3.87,;13.29,3.87,;12.82,2.4,;14.07,1.49,;15.31,2.41,;16.78,1.94,;18.1,2.73,;18.07,4.27,;19.45,1.99,;20.77,2.78,;22.11,2.04,;22.13,.5,;23.48,-.25,;24.8,.54,;24.77,2.09,;23.42,2.83,;23.38,4.37,;14.07,-.05,;12.75,-.82,;11.41,-.05,;12.74,-2.36,;14.08,-3.13,;15.41,-2.36,;15.41,-.81,;16.74,-.03,)| Show InChI InChI=1S/C18H13Cl3N2O3/c1-10-16(17(23-26-10)15-13(20)7-4-8-14(15)21)22-18(24)25-9-11-5-2-3-6-12(11)19/h2-8H,9H2,1H3,(H,22,24) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
HIV-1 protease
(Human immunodeficiency virus) | BDBM50180655
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 | PDB
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University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2... |
Eur J Med Chem 46: 3976-85 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50180655
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 | PDB
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University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-... |
Bioorg Med Chem Lett 21: 2274-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.105
BindingDB Entry DOI: 10.7270/Q2QZ2DST |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418774
(CHEMBL1797387)Show SMILES Cc1onc(c1NC(=O)OCc1c(F)cccc1Cl)-c1c(Cl)cccc1Cl |(-4.41,5.18,;-5.31,3.94,;-6.85,3.93,;-7.32,2.47,;-6.08,1.56,;-4.83,2.47,;-3.36,2,;-2.04,2.8,;-2.07,4.34,;-.7,2.05,;.62,2.84,;1.97,2.1,;1.99,.56,;.66,-.23,;3.33,-.19,;4.65,.61,;4.62,2.15,;3.27,2.89,;3.24,4.43,;-6.07,.02,;-7.4,-.75,;-8.73,.02,;-7.4,-2.3,;-6.07,-3.07,;-4.73,-2.3,;-4.74,-.75,;-3.4,.03,)| Show InChI InChI=1S/C18H12Cl3FN2O3/c1-9-16(17(24-27-9)15-12(20)5-2-6-13(15)21)23-18(25)26-8-10-11(19)4-3-7-14(10)22/h2-7H,8H2,1H3,(H,23,25) | PDB
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| n/a | n/a | 28.2 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418788
(CHEMBL1797392)Show SMILES Cc1onc(c1NC(=O)OCc1ccc(OC2CCCC2)nc1)-c1c(Cl)cccc1Cl |(15.59,-15.68,;14.69,-16.93,;13.15,-16.94,;12.67,-18.4,;13.92,-19.31,;15.17,-18.39,;16.63,-18.86,;17.95,-18.07,;17.92,-16.53,;19.3,-18.82,;20.62,-18.02,;21.97,-18.77,;23.27,-17.97,;24.62,-18.71,;24.65,-20.26,;26,-21.01,;27.32,-20.21,;28.78,-20.7,;29.69,-19.46,;28.8,-18.2,;27.33,-18.67,;23.33,-21.05,;21.98,-20.31,;13.93,-20.85,;12.6,-21.62,;11.26,-20.85,;12.6,-23.17,;13.93,-23.94,;15.27,-23.17,;15.26,-21.62,;16.59,-20.84,)| Show InChI InChI=1S/C22H21Cl2N3O4/c1-13-20(21(27-31-13)19-16(23)7-4-8-17(19)24)26-22(28)29-12-14-9-10-18(25-11-14)30-15-5-2-3-6-15/h4,7-11,15H,2-3,5-6,12H2,1H3,(H,26,28) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418782
(CHEMBL1797401)Show SMILES Cc1onc(c1NC(=O)NCc1c(F)cccc1Cl)-c1c(C)cccc1C |(12.41,5.36,;11.51,4.11,;9.97,4.1,;9.5,2.64,;10.75,1.73,;11.99,2.64,;13.46,2.17,;14.78,2.97,;14.75,4.51,;16.13,2.22,;17.45,3.02,;18.79,2.27,;18.81,.73,;17.49,-.06,;20.15,-.02,;21.48,.78,;21.44,2.33,;20.1,3.06,;20.06,4.6,;10.75,.19,;9.42,-.58,;8.09,.19,;9.42,-2.13,;10.76,-2.9,;12.09,-2.13,;12.09,-.58,;13.42,.2,)| Show InChI InChI=1S/C20H19ClFN3O2/c1-11-6-4-7-12(2)17(11)19-18(13(3)27-25-19)24-20(26)23-10-14-15(21)8-5-9-16(14)22/h4-9H,10H2,1-3H3,(H2,23,24,26) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395351
(CHEMBL2164363)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(CC(F)(F)c3ccccn3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C24H18F5N3O3/c25-23(26,19-7-3-4-12-30-19)14-32-20(17-5-1-2-6-18(17)22(32)34)21(33)31-13-15-8-10-16(11-9-15)35-24(27,28)29/h1-12,20H,13-14H2,(H,31,33) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395332
(CHEMBL2164390)Show SMILES FC(F)(F)Oc1cccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c3ccccc23)c1 Show InChI InChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-8-5-6-16(14-18)15-29-22(31)21-19-9-1-2-10-20(19)23(32)30(21)13-11-17-7-3-4-12-28-17/h1-10,12,14,21H,11,13,15H2,(H,29,31) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395345
(CHEMBL2164369)Show SMILES Cc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c12 Show InChI InChI=1S/C25H22F3N3O3/c1-16-5-4-7-20-21(16)22(31(24(20)33)14-12-18-6-2-3-13-29-18)23(32)30-15-17-8-10-19(11-9-17)34-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32) | PDB
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| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395333
(CHEMBL2164389)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-10-8-16(9-11-18)15-29-22(31)21-19-6-1-2-7-20(19)23(32)30(21)14-12-17-5-3-4-13-28-17/h1-11,13,21H,12,14-15H2,(H,29,31) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418775
(CHEMBL1797413)Show SMILES Cc1onc(c1CC(=O)NCc1cccc(OCCOCC(F)(F)F)n1)-c1c(C)cccc1C |(5.05,-11.78,;3.92,-12.83,;2.41,-12.53,;1.67,-13.88,;2.72,-15.01,;4.12,-14.35,;5.46,-15.1,;6.78,-14.31,;6.76,-12.77,;8.13,-15.05,;9.45,-14.26,;10.8,-15.01,;12.1,-14.21,;13.45,-14.95,;13.48,-16.5,;12.16,-17.29,;12.17,-18.85,;13.52,-19.61,;14.84,-18.82,;16.18,-19.58,;17.51,-18.8,;18.85,-19.55,;20.18,-18.77,;18.87,-21.09,;20.18,-20.32,;10.81,-16.54,;2.42,-16.52,;3.59,-17.51,;5.04,-17,;3.3,-19.02,;1.84,-19.53,;.68,-18.52,;.97,-17.01,;-.19,-16,)| Show InChI InChI=1S/C24H26F3N3O4/c1-15-6-4-7-16(2)22(15)23-19(17(3)34-30-23)12-20(31)28-13-18-8-5-9-21(29-18)33-11-10-32-14-24(25,26)27/h4-9H,10-14H2,1-3H3,(H,28,31) | PDB
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| n/a | n/a | 58.9 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395373
(CHEMBL2164041)Show SMILES Oc1cccc2C(N(CCc3ccccn3)C(=O)c12)C(=O)NCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C24H20F3N3O4/c25-24(26,27)34-17-9-7-15(8-10-17)14-29-22(32)21-18-5-3-6-19(31)20(18)23(33)30(21)13-11-16-4-1-2-12-28-16/h1-10,12,21,31H,11,13-14H2,(H,29,32) | PDB
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| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418795
(CHEMBL1797398)Show SMILES Cc1onc(c1NC(=O)OCc1c(F)cccc1Cl)-c1c(F)cccc1Cl |(13.99,-37.25,;13.09,-38.5,;11.55,-38.5,;11.08,-39.97,;12.33,-40.88,;13.57,-39.96,;15.04,-40.43,;16.36,-39.64,;16.33,-38.1,;17.7,-40.38,;19.02,-39.59,;20.37,-40.34,;20.39,-41.88,;19.07,-42.67,;21.73,-42.62,;23.06,-41.83,;23.02,-40.28,;21.68,-39.54,;21.64,-38,;12.33,-42.42,;11,-43.19,;9.67,-42.42,;11,-44.73,;12.34,-45.51,;13.67,-44.73,;13.67,-43.18,;15,-42.41,)| Show InChI InChI=1S/C18H12Cl2F2N2O3/c1-9-16(17(24-27-9)15-12(20)5-3-7-14(15)22)23-18(25)26-8-10-11(19)4-2-6-13(10)21/h2-7H,8H2,1H3,(H,23,25) | PDB
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| n/a | n/a | 72.4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395356
(CHEMBL2164356)Show SMILES Cc1cccc(CCN2C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c3ccccc3C2=O)n1 Show InChI InChI=1S/C25H22F3N3O3/c1-16-5-4-6-18(30-16)13-14-31-22(20-7-2-3-8-21(20)24(31)33)23(32)29-15-17-9-11-19(12-10-17)34-25(26,27)28/h2-12,22H,13-15H2,1H3,(H,29,32) | PDB
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| n/a | n/a | 73 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Rattus norvegicus) | BDBM50395366
(CHEMBL2164373)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(C3CCC(F)(F)CC3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C23H21F5N2O3/c24-22(25)11-9-15(10-12-22)30-19(17-3-1-2-4-18(17)21(30)32)20(31)29-13-14-5-7-16(8-6-14)33-23(26,27)28/h1-8,15,19H,9-13H2,(H,29,31) | PDB
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| n/a | n/a | 74 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant rat NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Rattus norvegicus) | BDBM50395333
(CHEMBL2164389)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-10-8-16(9-11-18)15-29-22(31)21-19-6-1-2-7-20(19)23(32)30(21)14-12-17-5-3-4-13-28-17/h1-11,13,21H,12,14-15H2,(H,29,31) | PDB
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| n/a | n/a | 74 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant rat NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50483620
(CHEMBL1761675)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC12NC(=O)C3(O)C4C5C(C14)C1CC5C3C21 |r,THB:35:36:43.42:40,38:37:43.42:40| Show InChI InChI=1S/C29H42N6O9/c1-4-9(2)22(33-24(40)13(30)8-36)26(42)31-10(3)23(39)32-14(5-6-15(37)38)25(41)34-29-19-12-7-11-16-17(12)21(29)20(16)28(44,18(11)19)27(43)35-29/h9-14,16-22,36,44H,4-8,30H2,1-3H3,(H,31,42)(H,32,39)(H,33,40)(H,34,41)(H,35,43)(H,37,38)/t9-,10-,11?,12?,13-,14-,16?,17?,18?,19?,20?,21?,22-,28?,29?/m0/s1 | PDB
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| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-... |
Bioorg Med Chem Lett 21: 2274-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.105
BindingDB Entry DOI: 10.7270/Q2QZ2DST |
More data for this
Ligand-Target Pair | |
HIV-1 protease
(Human immunodeficiency virus) | BDBM50483620
(CHEMBL1761675)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC12NC(=O)C3(O)C4C5C(C14)C1CC5C3C21 |r,THB:35:36:43.42:40,38:37:43.42:40| Show InChI InChI=1S/C29H42N6O9/c1-4-9(2)22(33-24(40)13(30)8-36)26(42)31-10(3)23(39)32-14(5-6-15(37)38)25(41)34-29-19-12-7-11-16-17(12)21(29)20(16)28(44,18(11)19)27(43)35-29/h9-14,16-22,36,44H,4-8,30H2,1-3H3,(H,31,42)(H,32,39)(H,33,40)(H,34,41)(H,35,43)(H,37,38)/t9-,10-,11?,12?,13-,14-,16?,17?,18?,19?,20?,21?,22-,28?,29?/m0/s1 | PDB
UniProtKB/TrEMBL
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| PC cid
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| Article
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| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
University of KwaZulu-Natal
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2... |
Eur J Med Chem 46: 3976-85 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395333
(CHEMBL2164389)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-10-8-16(9-11-18)15-29-22(31)21-19-6-1-2-7-20(19)23(32)30(21)14-12-17-5-3-4-13-28-17/h1-11,13,21H,12,14-15H2,(H,29,31) | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395333
(CHEMBL2164389)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-10-8-16(9-11-18)15-29-22(31)21-19-6-1-2-7-20(19)23(32)30(21)14-12-17-5-3-4-13-28-17/h1-11,13,21H,12,14-15H2,(H,29,31) | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395355
(CHEMBL2164358)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(CCOc3ccccn3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C24H20F3N3O4/c25-24(26,27)34-17-10-8-16(9-11-17)15-29-22(31)21-18-5-1-2-6-19(18)23(32)30(21)13-14-33-20-7-3-4-12-28-20/h1-12,21H,13-15H2,(H,29,31) | PDB
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| n/a | n/a | 82 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395346
(CHEMBL2164368)Show SMILES Fc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c12 Show InChI InChI=1S/C24H19F4N3O3/c25-19-6-3-5-18-20(19)21(31(23(18)33)13-11-16-4-1-2-12-29-16)22(32)30-14-15-7-9-17(10-8-15)34-24(26,27)28/h1-10,12,21H,11,13-14H2,(H,30,32) | PDB
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| n/a | n/a | 87 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395366
(CHEMBL2164373)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(C3CCC(F)(F)CC3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C23H21F5N2O3/c24-22(25)11-9-15(10-12-22)30-19(17-3-1-2-4-18(17)21(30)32)20(31)29-13-14-5-7-16(8-6-14)33-23(26,27)28/h1-8,15,19H,9-13H2,(H,29,31) | PDB
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| n/a | n/a | 92 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395366
(CHEMBL2164373)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(C3CCC(F)(F)CC3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C23H21F5N2O3/c24-22(25)11-9-15(10-12-22)30-19(17-3-1-2-4-18(17)21(30)32)20(31)29-13-14-5-7-16(8-6-14)33-23(26,27)28/h1-8,15,19H,9-13H2,(H,29,31) | PDB
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| n/a | n/a | 92 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395352
(CHEMBL2164361)Show SMILES CC(C)(Cc1ccccn1)N1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C1=O Show InChI InChI=1S/C26H24F3N3O3/c1-25(2,15-18-7-5-6-14-30-18)32-22(20-8-3-4-9-21(20)24(32)34)23(33)31-16-17-10-12-19(13-11-17)35-26(27,28)29/h3-14,22H,15-16H2,1-2H3,(H,31,33) | PDB
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| n/a | n/a | 97 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395363
(CHEMBL2164375)Show SMILES CC(C)(C)OC(=O)N1CC(C1)N1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C1=O Show InChI InChI=1S/C25H26F3N3O5/c1-24(2,3)36-23(34)30-13-16(14-30)31-20(18-6-4-5-7-19(18)22(31)33)21(32)29-12-15-8-10-17(11-9-15)35-25(26,27)28/h4-11,16,20H,12-14H2,1-3H3,(H,29,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50017659
(2-(Dimethylamino)ethyl p-(butylamino)benzoate | 2-...)Show InChI InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418792
(CHEMBL1797409)Show SMILES CC(C)Oc1ccc(CNC(=O)Cc2c(C)onc2-c2c(Cl)cccc2Cl)cn1 |(9.43,-.5,;8.08,.24,;8.05,1.78,;6.76,-.55,;5.42,.19,;5.38,1.74,;4.04,2.48,;2.73,1.69,;1.38,2.43,;.06,1.64,;-1.28,2.38,;-1.31,3.92,;-2.6,1.59,;-4.07,2.06,;-4.55,3.52,;-3.65,4.77,;-6.09,3.52,;-6.56,2.05,;-5.31,1.14,;-5.31,-.4,;-6.64,-1.17,;-7.97,-.4,;-6.64,-2.71,;-5.3,-3.48,;-3.97,-2.71,;-3.97,-1.16,;-2.64,-.38,;2.75,.15,;4.09,-.6,)| Show InChI InChI=1S/C21H21Cl2N3O3/c1-12(2)28-19-8-7-14(11-25-19)10-24-18(27)9-15-13(3)29-26-21(15)20-16(22)5-4-6-17(20)23/h4-8,11-12H,9-10H2,1-3H3,(H,24,27) | PDB
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| n/a | n/a | 126 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395369
(CHEMBL2164357)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(CCCc3ccccn3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C25H22F3N3O3/c26-25(27,28)34-19-12-10-17(11-13-19)16-30-23(32)22-20-8-1-2-9-21(20)24(33)31(22)15-5-7-18-6-3-4-14-29-18/h1-4,6,8-14,22H,5,7,15-16H2,(H,30,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395341
(CHEMBL2164042)Show SMILES Fc1cnc(CCN2C(C(=O)NCc3cccc(OC(F)(F)F)c3)c3ccccc3C2=O)nc1 Show InChI InChI=1S/C23H18F4N4O3/c24-15-12-28-19(29-13-15)8-9-31-20(17-6-1-2-7-18(17)22(31)33)21(32)30-11-14-4-3-5-16(10-14)34-23(25,26)27/h1-7,10,12-13,20H,8-9,11H2,(H,30,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418797
(CHEMBL1797389)Show SMILES Cc1onc(c1NC(=O)OCc1cc(Cl)ccc1Cl)-c1c(Cl)cccc1Cl |(-5.13,-5.07,;-6.03,-6.32,;-7.57,-6.33,;-8.04,-7.79,;-6.79,-8.7,;-5.55,-7.79,;-4.08,-8.26,;-2.76,-7.46,;-2.79,-5.92,;-1.41,-8.21,;-.09,-7.41,;1.25,-8.16,;1.27,-9.7,;2.62,-10.45,;2.64,-11.99,;3.94,-9.65,;3.91,-8.1,;2.56,-7.37,;2.52,-5.83,;-6.79,-10.24,;-8.11,-11.01,;-9.45,-10.24,;-8.12,-12.56,;-6.78,-13.33,;-5.45,-12.56,;-5.45,-11.01,;-4.12,-10.23,)| Show InChI InChI=1S/C18H12Cl4N2O3/c1-9-16(17(24-27-9)15-13(21)3-2-4-14(15)22)23-18(25)26-8-10-7-11(19)5-6-12(10)20/h2-7H,8H2,1H3,(H,23,25) | PDB
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| n/a | n/a | 138 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395371
(CHEMBL2164045)Show SMILES Oc1cccc2C(N(CCc3ncc(F)cn3)C(=O)c12)C(=O)NCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C23H18F4N4O4/c24-14-11-28-18(29-12-14)8-9-31-20(16-2-1-3-17(32)19(16)22(31)34)21(33)30-10-13-4-6-15(7-5-13)35-23(25,26)27/h1-7,11-12,20,32H,8-10H2,(H,30,33) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395372
(CHEMBL2164043)Show SMILES Fc1cnc(CCN2C(C(=O)NCc3ccc(F)c(OC(F)(F)F)c3)c3ccccc3C2=O)nc1 Show InChI InChI=1S/C23H17F5N4O3/c24-14-11-29-19(30-12-14)7-8-32-20(15-3-1-2-4-16(15)22(32)34)21(33)31-10-13-5-6-17(25)18(9-13)35-23(26,27)28/h1-6,9,11-12,20H,7-8,10H2,(H,31,33) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395353
(CHEMBL2164360)Show SMILES CC(Cc1ccccn1)N1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C1=O Show InChI InChI=1S/C25H22F3N3O3/c1-16(14-18-6-4-5-13-29-18)31-22(20-7-2-3-8-21(20)24(31)33)23(32)30-15-17-9-11-19(12-10-17)34-25(26,27)28/h2-13,16,22H,14-15H2,1H3,(H,30,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418790
(CHEMBL1797390)Show SMILES CN(C)c1cccc(COC(=O)Nc2c(C)onc2-c2c(Cl)cccc2Cl)c1 |(27.14,-8,;25.79,-7.26,;25.76,-5.72,;24.48,-8.06,;24.51,-9.61,;23.19,-10.4,;21.84,-9.65,;21.83,-8.11,;20.48,-7.37,;19.16,-8.16,;17.81,-7.42,;17.78,-5.88,;16.49,-8.21,;15.03,-7.74,;14.55,-6.28,;15.45,-5.03,;13.01,-6.28,;12.53,-7.75,;13.78,-8.66,;13.79,-10.2,;12.46,-10.97,;11.12,-10.2,;12.46,-12.51,;13.79,-13.28,;15.13,-12.51,;15.12,-10.96,;16.45,-10.18,;23.13,-7.32,)| Show InChI InChI=1S/C20H19Cl2N3O3/c1-12-18(19(24-28-12)17-15(21)8-5-9-16(17)22)23-20(26)27-11-13-6-4-7-14(10-13)25(2)3/h4-10H,11H2,1-3H3,(H,23,26) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395357
(CHEMBL2164047)Show SMILES Fc1ccc(CCN2C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c3ccccc3C2=O)nc1 Show InChI InChI=1S/C24H19F4N3O3/c25-16-7-8-17(29-14-16)11-12-31-21(19-3-1-2-4-20(19)23(31)33)22(32)30-13-15-5-9-18(10-6-15)34-24(26,27)28/h1-10,14,21H,11-13H2,(H,30,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395344
(CHEMBL2164037)Show SMILES COc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c12 Show InChI InChI=1S/C25H22F3N3O4/c1-34-20-7-4-6-19-21(20)22(31(24(19)33)14-12-17-5-2-3-13-29-17)23(32)30-15-16-8-10-18(11-9-16)35-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418783
(CHEMBL1797400)Show SMILES Cc1onc(c1NC(=O)NCc1c(F)cccc1Cl)-c1c(Cl)cccc1Cl |(-5.13,4.9,;-6.03,3.65,;-7.57,3.64,;-8.04,2.18,;-6.79,1.27,;-5.55,2.19,;-4.08,1.72,;-2.76,2.51,;-2.79,4.05,;-1.41,1.76,;-.09,2.56,;1.25,1.81,;1.27,.27,;-.05,-.52,;2.62,-.47,;3.94,.32,;3.91,1.87,;2.56,2.61,;2.52,4.15,;-6.79,-.27,;-8.11,-1.04,;-9.45,-.27,;-8.12,-2.59,;-6.78,-3.36,;-5.45,-2.59,;-5.45,-1.04,;-4.12,-.26,)| Show InChI InChI=1S/C18H13Cl3FN3O2/c1-9-16(17(25-27-9)15-12(20)5-2-6-13(15)21)24-18(26)23-8-10-11(19)4-3-7-14(10)22/h2-7H,8H2,1H3,(H2,23,24,26) | PDB
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| n/a | n/a | 162 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418799
(CHEMBL1797402)Show SMILES CN(C(=O)NCc1ccc(OC2CCOCC2)nc1)c1c(C)onc1-c1c(Cl)cccc1Cl |(-2.67,-10.41,;-3.43,-9.09,;-2.11,-8.29,;-2.13,-6.75,;-.76,-9.04,;.56,-8.25,;1.91,-8.99,;3.21,-8.2,;4.56,-8.94,;4.59,-10.48,;5.94,-11.23,;7.26,-10.43,;8.6,-11.18,;9.92,-10.39,;9.89,-8.85,;8.55,-8.1,;7.22,-8.9,;3.27,-11.28,;1.92,-10.53,;-4.89,-8.62,;-5.37,-7.15,;-4.47,-5.91,;-6.91,-7.16,;-7.39,-8.63,;-6.14,-9.53,;-6.13,-11.07,;-7.46,-11.85,;-8.8,-11.08,;-7.46,-13.39,;-6.13,-14.16,;-4.79,-13.39,;-4.8,-11.84,;-3.47,-11.06,)| Show InChI InChI=1S/C23H24Cl2N4O4/c1-14-22(21(28-33-14)20-17(24)4-3-5-18(20)25)29(2)23(30)27-13-15-6-7-19(26-12-15)32-16-8-10-31-11-9-16/h3-7,12,16H,8-11,13H2,1-2H3,(H,27,30) | PDB
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| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395347
(CHEMBL2164367)Show SMILES CC1(N(CCc2ccccn2)C(=O)c2ccccc12)C(=O)NCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C25H22F3N3O3/c1-24(23(33)30-16-17-9-11-19(12-10-17)34-25(26,27)28)21-8-3-2-7-20(21)22(32)31(24)15-13-18-6-4-5-14-29-18/h2-12,14H,13,15-16H2,1H3,(H,30,33) | PDB
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| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395335
(CHEMBL2164387)Show SMILES FC(F)(F)c1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C24H20F3N3O2/c25-24(26,27)17-10-8-16(9-11-17)15-29-22(31)21-19-6-1-2-7-20(19)23(32)30(21)14-12-18-5-3-4-13-28-18/h1-11,13,21H,12,14-15H2,(H,29,31) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395347
(CHEMBL2164367)Show SMILES CC1(N(CCc2ccccn2)C(=O)c2ccccc12)C(=O)NCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C25H22F3N3O3/c1-24(23(33)30-16-17-9-11-19(12-10-17)34-25(26,27)28)21-8-3-2-7-20(21)22(32)31(24)15-13-18-6-4-5-14-29-18/h2-12,14H,13,15-16H2,1H3,(H,30,33) | PDB
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UniProtKB/SwissProt
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| CHEMBL
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| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50418777
(CHEMBL1797410)Show SMILES Cc1onc(c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1)-c1c(Cl)cccc1Cl |(18.94,3.99,;18.04,2.74,;16.5,2.73,;16.03,1.27,;17.27,.36,;18.52,1.28,;19.98,.81,;21.3,1.6,;21.28,3.14,;22.65,.85,;23.97,1.65,;25.32,.9,;26.62,1.7,;27.97,.96,;28,-.59,;29.35,-1.34,;30.67,-.54,;32.02,-1.29,;32.05,-2.83,;33.34,-.49,;33.34,-2.05,;26.68,-1.38,;25.33,-.64,;17.28,-1.18,;15.95,-1.95,;14.62,-1.18,;15.95,-3.5,;17.28,-4.27,;18.62,-3.5,;18.61,-1.95,;19.94,-1.17,)| Show InChI InChI=1S/C20H16Cl2F3N3O3/c1-11-13(19(28-31-11)18-14(21)3-2-4-15(18)22)7-16(29)26-8-12-5-6-17(27-9-12)30-10-20(23,24)25/h2-6,9H,7-8,10H2,1H3,(H,26,29) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 178 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay |
Bioorg Med Chem Lett 21: 3871-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.041
BindingDB Entry DOI: 10.7270/Q21837RK |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395345
(CHEMBL2164369)Show SMILES Cc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c12 Show InChI InChI=1S/C25H22F3N3O3/c1-16-5-4-7-20-21(16)22(31(24(20)33)14-12-18-6-2-3-13-29-18)23(32)30-15-17-8-10-19(11-9-17)34-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50395359
(CHEMBL2164382)Show SMILES FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3cccnc3)C(=O)c3ccccc23)cc1 Show InChI InChI=1S/C24H20F3N3O3/c25-24(26,27)33-18-9-7-17(8-10-18)15-29-22(31)21-19-5-1-2-6-20(19)23(32)30(21)13-11-16-4-3-12-28-14-16/h1-10,12,14,21H,11,13,15H2,(H,29,31) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay |
J Med Chem 55: 6866-80 (2012)
Article DOI: 10.1021/jm300623u
BindingDB Entry DOI: 10.7270/Q2M909SB |
More data for this
Ligand-Target Pair | |
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