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Compile Data Set for Download or QSAR

Found 67 hits with Last Name = 'pacofsky' and Initial = 'gj'   
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
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM21363
PNG
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)
Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6|
Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120343
PNG
(3-[(S)-8-Chloro-6-(2-fluoro-phenyl)-2-methyl-4H-3,...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2cc(C)nc12 |t:7|
Show InChI InChI=1S/C22H19ClFN3O2/c1-13-12-27-19-9-7-14(23)11-16(19)21(15-5-3-4-6-17(15)24)26-18(22(27)25-13)8-10-20(28)29-2/h3-7,9,11-12,18H,8,10H2,1-2H3/t18-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120340
PNG
(3-[(S)-7-Chloro-5-(2-fluoro-phenyl)-2-oxo-2,3-dihy...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O |t:7|
Show InChI InChI=1S/C19H16ClFN2O3/c1-26-17(24)9-8-16-19(25)23-15-7-6-11(20)10-13(15)18(22-16)12-4-2-3-5-14(12)21/h2-7,10,16H,8-9H2,1H3,(H,23,25)/t16-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120353
PNG
(3-[(S)-8-Chloro-6-(2-fluoro-phenyl)-4H-3,5,10b-tri...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2ccnc12 |t:7|
Show InChI InChI=1S/C21H17ClFN3O2/c1-28-19(27)9-7-17-21-24-10-11-26(21)18-8-6-13(22)12-15(18)20(25-17)14-4-2-3-5-16(14)23/h2-6,8,10-12,17H,7,9H2,1H3/t17-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120360
PNG
(3-[(S)-8-Chloro-6-(2-fluoro-phenyl)-1-methyl-4H-3,...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c(C)cnc12 |t:7|
Show InChI InChI=1S/C22H19ClFN3O2/c1-13-12-25-22-18(8-10-20(28)29-2)26-21(15-5-3-4-6-17(15)24)16-11-14(23)7-9-19(16)27(13)22/h3-7,9,11-12,18H,8,10H2,1-2H3/t18-/m0/s1
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8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120344
PNG
(3-[(S)-8-Chloro-6-(2-fluoro-phenyl)-1-methyl-4H-2,...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c(C)ncc12 |t:7|
Show InChI InChI=1S/C22H19ClFN3O2/c1-13-25-12-20-18(8-10-21(28)29-2)26-22(15-5-3-4-6-17(15)24)16-11-14(23)7-9-19(16)27(13)20/h3-7,9,11-12,18H,8,10H2,1-2H3/t18-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120359
PNG
(3-((S)-8-Chloro-2-methyl-6-pyridin-2-yl-4H-3,5,10b...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2cc(C)nc12 |t:7|
Show InChI InChI=1S/C21H19ClN4O2/c1-13-12-26-18-8-6-14(22)11-15(18)20(16-5-3-4-10-23-16)25-17(21(26)24-13)7-9-19(27)28-2/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1
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60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120357
PNG
(3-((S)-8-Chloro-6-pyridin-2-yl-4H-3,5,10b-triaza-b...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2ccnc12 |t:7|
Show InChI InChI=1S/C20H17ClN4O2/c1-27-18(26)8-6-16-20-23-10-11-25(20)17-7-5-13(21)12-14(17)19(24-16)15-4-2-3-9-22-15/h2-5,7,9-12,16H,6,8H2,1H3/t16-/m0/s1
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79n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120345
PNG
(3-[(S)-7-Chloro-5-(2-fluoro-phenyl)-2-methylamino-...)
Show SMILES CNC1=Nc2ccc(Cl)cc2C(=N[C@H]1CCC(=O)OC)c1ccccc1F |c:12,t:2|
Show InChI InChI=1S/C20H19ClFN3O2/c1-23-20-17(9-10-18(26)27-2)24-19(13-5-3-4-6-15(13)22)14-11-12(21)7-8-16(14)25-20/h3-8,11,17H,9-10H2,1-2H3,(H,23,25)/t17-/m0/s1
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96n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120358
PNG
(3-((S)-8-Chloro-1-methyl-6-pyridin-2-yl-4H-3,5,10b...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2c(C)cnc12 |t:7|
Show InChI InChI=1S/C21H19ClN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1
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98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120354
PNG
(3-((S)-8-Chloro-1,2-dimethyl-6-pyridin-2-yl-4H-3,5...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2c(C)c(C)nc12 |t:7|
Show InChI InChI=1S/C22H21ClN4O2/c1-13-14(2)27-19-9-7-15(23)12-16(19)21(17-6-4-5-11-24-17)26-18(22(27)25-13)8-10-20(28)29-3/h4-7,9,11-12,18H,8,10H2,1-3H3/t18-/m0/s1
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130n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120347
PNG
(3-((S)-7-Chloro-2-oxo-5-pyridin-2-yl-2,3-dihydro-1...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2NC1=O |t:7|
Show InChI InChI=1S/C18H16ClN3O3/c1-25-16(23)8-7-15-18(24)22-13-6-5-11(19)10-12(13)17(21-15)14-4-2-3-9-20-14/h2-6,9-10,15H,7-8H2,1H3,(H,22,24)/t15-/m0/s1
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139n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120349
PNG
(3-[(S)-7-Chloro-2-ethylamino-5-(2-fluoro-phenyl)-3...)
Show SMILES CCNC1=Nc2ccc(Cl)cc2C(=N[C@H]1CCC(=O)OC)c1ccccc1F |c:13,t:3|
Show InChI InChI=1S/C21H21ClFN3O2/c1-3-24-21-18(10-11-19(27)28-2)25-20(14-6-4-5-7-16(14)23)15-12-13(22)8-9-17(15)26-21/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,26)/t18-/m0/s1
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146n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120352
PNG
(3-{(S)-7-Chloro-5-(2-fluoro-phenyl)-2-[2-(1H-imida...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCc1cnc[nH]1 |c:25,t:7|
Show InChI InChI=1S/C24H23ClFN5O2/c1-33-22(32)9-8-21-24(28-11-10-16-13-27-14-29-16)31-20-7-6-15(25)12-18(20)23(30-21)17-4-2-3-5-19(17)26/h2-7,12-14,21H,8-11H2,1H3,(H,27,29)(H,28,31)/t21-/m0/s1
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208n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120351
PNG
(3-[(S)-7-Chloro-5-(2-fluoro-phenyl)-2-(2-hydroxy-e...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCO |c:25,t:7|
Show InChI InChI=1S/C21H21ClFN3O3/c1-29-19(28)9-8-18-21(24-10-11-27)26-17-7-6-13(22)12-15(17)20(25-18)14-4-2-3-5-16(14)23/h2-7,12,18,27H,8-11H2,1H3,(H,24,26)/t18-/m0/s1
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303n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50007664
PNG
(7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazep...)
Show SMILES CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 |t:2,19|
Show InChI InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
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438n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120355
PNG
(3-[(S)-7-Chloro-5-(2-fluoro-phenyl)-2-(2-pyridin-4...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCc1ccncc1 |c:25,t:7|
Show InChI InChI=1S/C26H24ClFN4O2/c1-34-24(33)9-8-23-26(30-15-12-17-10-13-29-14-11-17)32-22-7-6-18(27)16-20(22)25(31-23)19-4-2-3-5-21(19)28/h2-7,10-11,13-14,16,23H,8-9,12,15H2,1H3,(H,30,32)/t23-/m0/s1
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792n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120350
PNG
(3-[(S)-2-Benzylamino-7-chloro-5-(2-fluoro-phenyl)-...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCc1ccccc1 |c:25,t:7|
Show InChI InChI=1S/C26H23ClFN3O2/c1-33-24(32)14-13-23-26(29-16-17-7-3-2-4-8-17)31-22-12-11-18(27)15-20(22)25(30-23)19-9-5-6-10-21(19)28/h2-12,15,23H,13-14,16H2,1H3,(H,29,31)/t23-/m0/s1
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875n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120348
PNG
(3-[(S)-7-Chloro-5-(2-fluoro-phenyl)-2-isobutylamin...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCC(C)C |c:25,t:7|
Show InChI InChI=1S/C23H25ClFN3O2/c1-14(2)13-26-23-20(10-11-21(29)30-3)27-22(16-6-4-5-7-18(16)25)17-12-15(24)8-9-19(17)28-23/h4-9,12,14,20H,10-11,13H2,1-3H3,(H,26,28)/t20-/m0/s1
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1.01E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120361
PNG
(3-((S)-7-Chloro-2-methylamino-5-pyridin-2-yl-3H-be...)
Show SMILES CNC1=Nc2ccc(Cl)cc2C(=N[C@H]1CCC(=O)OC)c1ccccn1 |c:12,t:2|
Show InChI InChI=1S/C19H19ClN4O2/c1-21-19-16(8-9-17(25)26-2)23-18(15-5-3-4-10-22-15)13-11-12(20)6-7-14(13)24-19/h3-7,10-11,16H,8-9H2,1-2H3,(H,21,24)/t16-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120356
PNG
(3-{(S)-7-Chloro-5-(2-fluoro-phenyl)-2-[(pyridin-4-...)
Show SMILES COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCc1ccncc1 |c:25,t:7|
Show InChI InChI=1S/C25H22ClFN4O2/c1-33-23(32)9-8-22-25(29-15-16-10-12-28-13-11-16)31-21-7-6-17(26)14-19(21)24(30-22)18-4-2-3-5-20(18)27/h2-7,10-14,22H,8-9,15H2,1H3,(H,29,31)/t22-/m0/s1
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1.23E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50120346
PNG
(3-[(R)-8-Chloro-6-(2-fluoro-phenyl)-1-methyl-4H-2,...)
Show SMILES COC(=O)CC[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c(C)ncc12 |t:7|
Show InChI InChI=1S/C22H19ClFN3O2/c1-13-25-12-20-18(8-10-21(28)29-2)26-22(15-5-3-4-6-17(15)24)16-11-14(23)7-9-19(16)27(13)20/h3-7,9,11-12,18H,8,10H2,1-2H3/t18-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor


Bioorg Med Chem Lett 12: 3219-22 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X4F
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50212239
PNG
(5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-...)
Show SMILES COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
Show InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Nav 1.8 channel expressed in HEK293 cells


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50231774
PNG
(5-(4-chlorophenyl)-N-cyano-N'-(3-methylphenyl)fura...)
Show SMILES Cc1cccc(c1)N=C(NC#N)c1ccc(o1)-c1ccc(Cl)cc1 |w:7.7|
Show InChI InChI=1S/C19H14ClN3O/c1-13-3-2-4-16(11-13)23-19(22-12-21)18-10-9-17(24-18)14-5-7-15(20)8-6-14/h2-11H,1H3,(H,22,23)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type 10 subunit alpha


(Homo sapiens (Human))
BDBM50231767
PNG
(5-(4-cyanophenyl)-N-(3-methylphenyl)furan-2-carbox...)
Show SMILES Cc1cccc(NC(=O)c2ccc(o2)-c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C19H14N2O2/c1-13-3-2-4-16(11-13)21-19(22)18-10-9-17(23-18)15-7-5-14(12-20)6-8-15/h2-11H,1H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Nav 1.8 channel expressed in HEK293 cells


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50231777
PNG
(5-[(4-trifluoromethoxy)phenyl]-N-(3-methylphenyl)f...)
Show SMILES Cc1cccc(NC(=O)c2ccc(o2)-c2ccc(OC(F)(F)F)cc2)c1
Show InChI InChI=1S/C19H14F3NO3/c1-12-3-2-4-14(11-12)23-18(24)17-10-9-16(25-17)13-5-7-15(8-6-13)26-19(20,21)22/h2-11H,1H3,(H,23,24)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50371254
PNG
(CHEMBL429830)
Show SMILES CCOc1ccc(cc1)-c1ccc(o1)C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C20H19NO3/c1-3-23-17-9-7-15(8-10-17)18-11-12-19(24-18)20(22)21-16-6-4-5-14(2)13-16/h4-13H,3H2,1-2H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50231779
PNG
(5-(4-chlorophenyl)-N-(3-methylphenyl)furan-2-carbo...)
Show SMILES Cc1cccc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C18H14ClNO2/c1-12-3-2-4-15(11-12)20-18(21)17-10-9-16(22-17)13-5-7-14(19)8-6-13/h2-11H,1H3,(H,20,21)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50231767
PNG
(5-(4-cyanophenyl)-N-(3-methylphenyl)furan-2-carbox...)
Show SMILES Cc1cccc(NC(=O)c2ccc(o2)-c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C19H14N2O2/c1-13-3-2-4-16(11-13)21-19(22)18-10-9-17(23-18)15-7-5-14(12-20)6-8-15/h2-11H,1H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50231775
PNG
((R)-5-(4-chlorophenyl)-N-(1-(4-(3-(4-(cyclopropane...)
Show SMILES C[C@@H](NC(=O)c1ccc(o1)-c1ccc(Cl)cc1)C(=O)N1CCN(CCCOc2ccc(cc2)C(=O)C2CC2)CC1 |r|
Show InChI InChI=1S/C31H34ClN3O5/c1-21(33-30(37)28-14-13-27(40-28)22-5-9-25(32)10-6-22)31(38)35-18-16-34(17-19-35)15-2-20-39-26-11-7-24(8-12-26)29(36)23-3-4-23/h5-14,21,23H,2-4,15-20H2,1H3,(H,33,37)/t21-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50212239
PNG
(5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-...)
Show SMILES COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
Show InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50231770
PNG
(5-(4-chlorophenyl)-N-[(5-methyl)pyridin-3-yl]furan...)
Show SMILES Cc1ccnc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C17H13ClN2O2/c1-11-8-9-19-16(10-11)20-17(21)15-7-6-14(22-15)12-2-4-13(18)5-3-12/h2-10H,1H3,(H,19,20,21)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50371245
PNG
(CHEMBL399792)
Show SMILES CN1CCOc2cc(NC(=O)c3ccc(o3)-c3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C20H17ClN2O3/c1-23-10-11-25-19-12-15(6-7-16(19)23)22-20(24)18-9-8-17(26-18)13-2-4-14(21)5-3-13/h2-9,12H,10-11H2,1H3,(H,22,24)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50371253
PNG
(CHEMBL427714)
Show SMILES Cc1ccccc1CNC(=O)c1ccc(o1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H16ClNO2/c1-13-4-2-3-5-15(13)12-21-19(22)18-11-10-17(23-18)14-6-8-16(20)9-7-14/h2-11H,12H2,1H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50371252
PNG
(CHEMBL400769)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1cccc(CC#N)c1
Show InChI InChI=1S/C19H13ClN2O2/c20-15-6-4-14(5-7-15)17-8-9-18(24-17)19(23)22-16-3-1-2-13(12-16)10-11-21/h1-9,12H,10H2,(H,22,23)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50231782
PNG
(5-(4-chlorophenyl)-N-(3-methylphenyl)furan-2-carbo...)
Show SMILES Cc1cccc(c1)N=C(N)c1ccc(o1)-c1ccc(Cl)cc1 |w:7.7|
Show InChI InChI=1S/C18H15ClN2O/c1-12-3-2-4-15(11-12)21-18(20)17-10-9-16(22-17)13-5-7-14(19)8-6-13/h2-11H,1H3,(H2,20,21)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50371241
PNG
(CHEMBL253560)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C19H15Cl2NO2/c20-15-7-5-14(6-8-15)17-9-10-18(24-17)19(23)22-12-11-13-3-1-2-4-16(13)21/h1-10H,11-12H2,(H,22,23)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50212239
PNG
(5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-...)
Show SMILES COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
Show InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 channel at 1 uM


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50212239
PNG
(5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-...)
Show SMILES COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
Show InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to peripheral benzodiazepine receptor


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50231767
PNG
(5-(4-cyanophenyl)-N-(3-methylphenyl)furan-2-carbox...)
Show SMILES Cc1cccc(NC(=O)c2ccc(o2)-c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C19H14N2O2/c1-13-3-2-4-16(11-13)21-19(22)18-10-9-17(23-18)15-7-5-14(12-20)6-8-15/h2-11H,1H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to peripheral benzodiazepine receptor


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50212239
PNG
(5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-...)
Show SMILES COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
Show InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50231767
PNG
(5-(4-cyanophenyl)-N-(3-methylphenyl)furan-2-carbox...)
Show SMILES Cc1cccc(NC(=O)c2ccc(o2)-c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C19H14N2O2/c1-13-3-2-4-16(11-13)21-19(22)18-10-9-17(23-18)15-7-5-14(12-20)6-8-15/h2-11H,1H3,(H,21,22)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 channel at 1 uM


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50212239
PNG
(5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-...)
Show SMILES COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
Show InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to CCKAR


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50212239
PNG
(5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-...)
Show SMILES COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
Show InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50231782
PNG
(5-(4-chlorophenyl)-N-(3-methylphenyl)furan-2-carbo...)
Show SMILES Cc1cccc(c1)N=C(N)c1ccc(o1)-c1ccc(Cl)cc1 |w:7.7|
Show InChI InChI=1S/C18H15ClN2O/c1-12-3-2-4-15(11-12)21-18(20)17-10-9-16(22-17)13-5-7-14(19)8-6-13/h2-11H,1H3,(H2,20,21)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50371243
PNG
(CHEMBL251066)
Show SMILES Cc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)ccn1
Show InChI InChI=1S/C17H13ClN2O2/c1-11-10-14(8-9-19-11)20-17(21)16-7-6-15(22-16)12-2-4-13(18)5-3-12/h2-10H,1H3,(H,19,20,21)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50371249
PNG
(CHEMBL250698)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1cccc(c1)C1=NCCO1 |t:24|
Show InChI InChI=1S/C20H15ClN2O3/c21-15-6-4-13(5-7-15)17-8-9-18(26-17)19(24)23-16-3-1-2-14(12-16)20-22-10-11-25-20/h1-9,12H,10-11H2,(H,23,24)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50231772
PNG
(5-(4-chlorophenyl)-N-[(1-methyl-1,2,3,4-tetrahydro...)
Show SMILES CN1CCCc2cc(NC(=O)c3ccc(o3)-c3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C21H19ClN2O2/c1-24-12-2-3-15-13-17(8-9-18(15)24)23-21(25)20-11-10-19(26-20)14-4-6-16(22)7-5-14/h4-11,13H,2-3,12H2,1H3,(H,23,25)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50371240
PNG
(CHEMBL400355)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc2cc[nH]c2c1
Show InChI InChI=1S/C19H13ClN2O2/c20-14-4-1-13(2-5-14)17-7-8-18(24-17)19(23)22-15-6-3-12-9-10-21-16(12)11-15/h1-11,21H,(H,22,23)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
Sodium channel protein type X alpha subunit


(Mus musculus)
BDBM50371242
PNG
(CHEMBL400958)
Show SMILES CN(C(=O)c1ccc(o1)-c1ccc(Cl)cc1)c1cccc(C)c1
Show InChI InChI=1S/C19H16ClNO2/c1-13-4-3-5-16(12-13)21(2)19(22)18-11-10-17(23-18)14-6-8-15(20)9-7-14/h3-12H,1-2H3
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay


J Med Chem 51: 407-16 (2008)


Article DOI: 10.1021/jm070637u
BindingDB Entry DOI: 10.7270/Q2KK9CN7
More data for this
Ligand-Target Pair
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