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Compile Data Set for Download or QSAR

Found 34 hits of ec50 data for polymerid = 50006872   
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
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103627
PNG
(CHEBI:31550 | GNF-Pf-193 | Patupilone)
Show SMILES [H][C@]12C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\c1csc(C)n1 |r|
Show InChI InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
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n/an/an/an/a 10n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50014872
PNG
((-)-demecolcine | (S)-1,2,3,10-tetramethoxy-7-meth...)
Show SMILES CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12 |r|
Show InChI InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
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n/an/an/an/a 90n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103617
PNG
(CHEMBL451483)
Show SMILES [H][C@@]1(C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@H](Oc2cc3cc4C[C@@]([H])([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)[C@]([H])(O[C@H]5C[C@@H](O[C@@]6([H])C[C@@H](O[C@@]7([H])C[C@](C)(O)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C(=O)c4c(O)c3c(O)c2C)O[C@H](C)[C@H]1O |r|
Show InChI InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51-,52+/m1/s1
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n/an/an/an/a 320n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103631
PNG
(CHEBI:31625 | Fluor-Op | Fluorometholone | Fml For...)
Show SMILES [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
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n/an/an/an/a 400n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM81461
PNG
(CAS_86-54-4 | Hydralazine | Hydralazine (HZN) | NS...)
Show SMILES NNc1nncc2ccccc12
Show InChI InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
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n/an/an/an/a 450n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103606
PNG
(ORG-6216 | Rimexolone | Vexol)
Show SMILES [H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:28,t:24|
Show InChI InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1
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n/an/an/an/a 680n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103630
PNG
(Riodipine)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1OC(F)F)C(=O)OC |c:4,9|
Show InChI InChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-7-5-6-8-12(11)26-18(19)20/h5-8,15,18,21H,1-4H3
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n/an/an/an/a 1.80E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/an/an/a 2.50E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/an/an/a 2.60E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103635
PNG
(CHEBI:31359 | Carminomycin)
Show SMILES [H][C@@]1(C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O)O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |r|
Show InChI InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1
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n/an/an/an/a 2.80E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103616
PNG
(CHEBI:6888 | Medrol | Methylprednisolone | U-67590...)
Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C |r,c:28,t:24|
Show InChI InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
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n/an/an/an/a 4.00E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM31047
PNG
((5-Phenylsulfanyl-1H-benzoimidazol-2-yl)-carbamic ...)
Show SMILES COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
Show InChI InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
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n/an/an/an/a 4.00E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103628
PNG
(CHEMBL1702784)
Show SMILES O=C1\C(CCC\C1=C\c1cccs1)=C/c1cccs1
Show InChI InChI=1S/C16H14OS2/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10-,13-11-
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n/an/an/an/a 4.50E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103620
PNG
(CHEBI:4463 | CHEMBL1530428)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:31,t:27|
Show InChI InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
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n/an/an/an/a 4.50E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50010261
PNG
((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10...)
Show SMILES CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C |r|
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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n/an/an/an/a 7.10E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50088493
PNG
(Diclazuril | R-64433)
Show SMILES Clc1ccc(cc1)C(C#N)c1c(Cl)cc(cc1Cl)-n1ncc(=O)[nH]c1=O
Show InChI InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
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n/an/an/an/a 9.00E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50375318
PNG
(Fungistat | Gyno-Terazol | Panlomyc | R-42470 | TE...)
Show SMILES CC(C)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1
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n/an/an/an/a 9.10E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103614
PNG
(Famprofazone)
Show SMILES CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3
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n/an/an/an/a 9.80E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103622
PNG
(A-41-304 | CHEBI:691037 | Desoximetasone | HOE-304...)
Show SMILES [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1
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n/an/an/an/a 1.00E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103634
PNG
(CL-287389 | FK-235 | Nilvadipine | Nivadipine | SK...)
Show SMILES COC(=O)C1=C(NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C)C#N |c:8,t:4|
Show InChI InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
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n/an/an/an/a 1.05E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM115054
PNG
(4-Amino-N-(2-amino-phenyl)-benzamide | 4-amino-N-(...)
Show SMILES Nc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)
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n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103619
PNG
(CHEMBL1411951)
Show SMILES CCOP(=O)(OCC)O\C(=C\Cl)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+
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n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103612
PNG
(CHEMBL2356116)
Show SMILES Cl.COc1ccc(CCN(CCc2ccc(OC)c(OC)c2OC)C(=O)C(C2=NCCc3cc(OC)c(OC)cc23)c2ccccc2)c(OC)c1OC |t:27|
Show InChI InChI=1S/C41H48N2O9/c1-45-31-16-14-27(37(49-5)39(31)51-7)19-22-43(23-20-28-15-17-32(46-2)40(52-8)38(28)50-6)41(44)35(26-12-10-9-11-13-26)36-30-25-34(48-4)33(47-3)24-29(30)18-21-42-36/h9-17,24-25,35H,18-23H2,1-8H3
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n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103625
PNG
(CHEMBL1318553)
Show SMILES [H][C@@]12N3CCC[C@]1(CC)CC(=O)n1c2c(CC3)c2ccccc12
Show InChI InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m0/s1
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n/an/an/an/a 1.41E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM189379
PNG
(5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...)
Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10|
Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
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n/an/an/an/a 2.34E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM76863
PNG
(3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzim...)
Show SMILES O=c1[nH]c2ccccc2n1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
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n/an/an/an/a 2.51E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103610
PNG
(BAY-H-5757 | BAY-VH-5757 | Combotel | Febantel | N...)
Show SMILES COCC(=O)Nc1cc(Sc2ccccc2)ccc1N\C(NC(=O)OC)=N/C(=O)OC
Show InChI InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
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n/an/an/an/a 3.16E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50101963
PNG
(BAY-K-5552 | CHEBI:76917 | Nisoldipine | Sular)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C |c:4,9|
Show InChI InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
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n/an/an/an/a 3.16E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50017716
PNG
(2,2-Diphenyl-pentanoic acid 2-diethylamino-ethyl e...)
Show SMILES CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3
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n/an/an/an/a 3.55E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50088492
PNG
(Bumecaine)
Show SMILES CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
Show InChI InChI=1S/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)
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n/an/an/an/a 3.80E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM32073
PNG
((7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabi...)
Show SMILES C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
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n/an/an/an/a 3.84E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103607
PNG
(Surital | Thiamylal Sodium)
Show SMILES [Na+].CCCC(C)C1(CC=C)C(=O)NC([S-])=NC1=O |c:13|
Show InChI InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/p-1
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n/an/an/an/a 4.59E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50009073
PNG
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
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n/an/an/an/a 5.84E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)		BDBM50103611
PNG
(CHEBI:31524 | DOPS | Droxidopa | L-DOPS)
Show SMILES N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1
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n/an/an/an/a 6.31E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair