Found 1287 hits of ec50 data for polymerid = 9683 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 |
|---|
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251088
(CHEMBL463678 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C25H27N3O2S/c1-16-17(2)19(4)25(20(5)18(16)3)31(29,30)27-22-11-12-24-23(13-22)26-15-28(24)14-21-9-7-6-8-10-21/h6-13,15,27H,14H2,1-5H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.700 | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251070
(CHEMBL464497 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C23H23N3O2S/c1-16-11-17(2)23(18(3)12-16)29(27,28)25-20-9-10-22-21(13-20)24-15-26(22)14-19-7-5-4-6-8-19/h4-13,15,25H,14H2,1-3H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.5 | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50240347
((9,12,15)-linolenic acid | (9Z,12Z,15Z)-octadeca-9...)Show InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- | PDB
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PC cid
PC sid
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| Article
PubMed
| n/a | n/a | n/a | n/a | 2 | n/a | n/a | n/a | n/a |
National Institutes of Health Chemical Genomics Center
Curated by ChEMBL
| Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by 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
(Homo sapiens (Human)) | BDBM21670
(N-[4-(1-cyclohexyl-2,2,2-trifluoro-1-hydroxyethyl)...)Show SMILES OC(C1CCCCC1)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C22H23F6NO3S/c23-20(24,25)15-29(33(31,32)19-9-5-2-6-10-19)18-13-11-17(12-14-18)21(30,22(26,27)28)16-7-3-1-4-8-16/h2,5-6,9-14,16,30H,1,3-4,7-8,15H2 | PDB
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| PC cid
PC sid
UniChem
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| Article
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| n/a | n/a | 25 | n/a | 3 | n/a | n/a | 8.0 | 22 |
University of North Carolina at Chapel Hill
| Assay Description
Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA.... |
Bioorg Med Chem 15: 2156-66 (2007)
Article DOI: 10.1016/j.bmc.2006.12.026
BindingDB Entry DOI: 10.7270/Q2PG1Q15 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50103611
(CHEBI:31524 | DOPS | Droxidopa | L-DOPS)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 | PDB
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| Article
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| n/a | n/a | n/a | n/a | 4 | n/a | n/a | n/a | n/a |
National Institutes of Health Chemical Genomics Center
Curated by ChEMBL
| Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by 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
(Homo sapiens (Human)) | BDBM50560309
(CHEMBL4785075)Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)N2C[C@@H](c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[C@](C)(C2)c2ccc(F)cc2)cc1 |r| | PDB
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | n/a | n/a | 5 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Activation of PXR (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127392
BindingDB Entry DOI: 10.7270/Q2B56PFT |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM19993
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 | PDB
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| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 8 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay |
Bioorg Med Chem Lett 28: 85-93 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50463434
(CHEMBL3781118)Show SMILES CC(C)(O)c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H18F3NO3S/c1-16(2,22)13-8-10-14(11-9-13)21(12-17(18,19)20)25(23,24)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3 | PDB
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| PC cid
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| | n/a | n/a | n/a | n/a | 8 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251088
(CHEMBL463678 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C25H27N3O2S/c1-16-17(2)19(4)25(20(5)18(16)3)31(29,30)27-22-11-12-24-23(13-22)26-15-28(24)14-21-9-7-6-8-10-21/h6-13,15,27H,14H2,1-5H3 | PDB
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| CHEMBL
PC cid
PC sid
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| Article
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| n/a | n/a | n/a | n/a | 8.04 | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251070
(CHEMBL464497 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C23H23N3O2S/c1-16-11-17(2)23(18(3)12-16)29(27,28)25-20-9-10-22-21(13-20)24-15-26(22)14-19-7-5-4-6-8-19/h4-13,15,25H,14H2,1-3H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 8.05 | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | CHEMBL5274748
| PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
UniChem
| | n/a | n/a | n/a | n/a | 8.10 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM340691
(1,1,1,3,3,3-hexafluoro-2-(4-(1-((4-fluorophenyl)su...)Show SMILES OC(c1ccc(cc1)C1(CCCC1)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C20H17F7O3S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(28,19(22,23)24)20(25,26)27/h3-10,28H,1-2,11-12H2 | PDB
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antibodypedia
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AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 10 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Transactivation of PXR in human HepG2 cells |
ACS Med Chem Lett 10: 367-373 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00010
BindingDB Entry DOI: 10.7270/Q2T72MS0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM21673
(N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypent...)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F Show InChI InChI=1S/C19H12F13NO3S/c20-14(21,22)10-33(37(35,36)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(34,18(27,28)29)16(23,24)17(25,26)19(30,31)32/h1-9,34H,10H2 | PDB
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | 10 | n/a | n/a | 8.0 | 22 |
University of North Carolina at Chapel Hill
| Assay Description
Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA.... |
Bioorg Med Chem 15: 2156-66 (2007)
Article DOI: 10.1016/j.bmc.2006.12.026
BindingDB Entry DOI: 10.7270/Q2PG1Q15 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251092
(CHEMBL465733 | N-(1-hexyl-1H-benzo[d]imidazol-5-yl...)Show SMILES CCCCCCn1cnc2cc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)ccc12 Show InChI InChI=1S/C24H33N3O2S/c1-7-8-9-10-13-27-15-25-22-14-21(11-12-23(22)27)26-30(28,29)24-19(5)17(3)16(2)18(4)20(24)6/h11-12,14-15,26H,7-10,13H2,1-6H3 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 13 | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM19993
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 40 | n/a | 13 | n/a | n/a | 8.0 | 22 |
University of North Carolina at Chapel Hill
| Assay Description
Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA.... |
Bioorg Med Chem 15: 2156-66 (2007)
Article DOI: 10.1016/j.bmc.2006.12.026
BindingDB Entry DOI: 10.7270/Q2PG1Q15 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM19993
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 | PDB
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| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 15 | n/a | n/a | n/a | n/a |
University of Perugia
Curated by ChEMBL
| Assay Description
Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen ... |
J Med Chem 63: 3701-3712 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00012
BindingDB Entry DOI: 10.7270/Q23R0X9B |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM21671
(N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phen...)Show SMILES OC(c1ccccc1)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C22H17F6NO3S/c23-20(24,25)15-29(33(31,32)19-9-5-2-6-10-19)18-13-11-17(12-14-18)21(30,22(26,27)28)16-7-3-1-4-8-16/h1-14,30H,15H2 | PDB
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 63 | n/a | 16 | n/a | n/a | 8.0 | 22 |
University of North Carolina at Chapel Hill
| Assay Description
Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA.... |
Bioorg Med Chem 15: 2156-66 (2007)
Article DOI: 10.1016/j.bmc.2006.12.026
BindingDB Entry DOI: 10.7270/Q2PG1Q15 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50452787
(CHEMBL4209665)Show SMILES CC1CCN(c2ccc(cc12)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C19H16F7NO3S/c1-11-8-9-27(31(29,30)14-5-3-13(20)4-6-14)16-7-2-12(10-15(11)16)17(28,18(21,22)23)19(24,25)26/h2-7,10-11,28H,8-9H2,1H3 | PDB
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | n/a | n/a | 16 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay |
Bioorg Med Chem Lett 28: 85-93 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50452796
(CHEMBL4217418)Show SMILES CN1CCN(c2ccc(cc12)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C18H15F7N2O3S/c1-26-8-9-27(31(29,30)13-5-3-12(19)4-6-13)14-7-2-11(10-15(14)26)16(28,17(20,21)22)18(23,24)25/h2-7,10,28H,8-9H2,1H3 | PDB
UniProtKB/SwissProt
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 18 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay |
Bioorg Med Chem Lett 28: 85-93 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251048
(CHEMBL457270 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES O=S(=O)(Nc1ccc2n(Cc3ccccc3)cnc2c1)c1cccc2ccccc12 Show InChI InChI=1S/C24H19N3O2S/c28-30(29,24-12-6-10-19-9-4-5-11-21(19)24)26-20-13-14-23-22(15-20)25-17-27(23)16-18-7-2-1-3-8-18/h1-15,17,26H,16H2 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
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| n/a | n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251081
(CHEMBL464867 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES Brc1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C20H16BrN3O2S/c21-17-8-4-5-9-20(17)27(25,26)23-16-10-11-19-18(12-16)22-14-24(19)13-15-6-2-1-3-7-15/h1-12,14,23H,13H2 | PDB
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| n/a | n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50452782
(CHEMBL4210791)Show SMILES OC(c1ccc2N(CCSc2c1)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F7NO3S2/c18-11-2-4-12(5-3-11)30(27,28)25-7-8-29-14-9-10(1-6-13(14)25)15(26,16(19,20)21)17(22,23)24/h1-6,9,26H,7-8H2 | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay |
Bioorg Med Chem Lett 28: 85-93 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251056
(CHEMBL513946 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES Clc1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C20H16ClN3O2S/c21-17-8-4-5-9-20(17)27(25,26)23-16-10-11-19-18(12-16)22-14-24(19)13-15-6-2-1-3-7-15/h1-12,14,23H,13H2 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50452783
(CHEMBL4212458)Show SMILES OC(c1ccc2N(CCCc2c1)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C18H14F7NO3S/c19-13-4-6-14(7-5-13)30(28,29)26-9-1-2-11-10-12(3-8-15(11)26)16(27,17(20,21)22)18(23,24)25/h3-8,10,27H,1-2,9H2 | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay |
Bioorg Med Chem Lett 28: 85-93 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251069
(CHEMBL464496 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C22H21N3O2S/c1-16-10-17(2)12-20(11-16)28(26,27)24-19-8-9-22-21(13-19)23-15-25(22)14-18-6-4-3-5-7-18/h3-13,15,24H,14H2,1-2H3 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM19993
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo... |
Bioorg Med Chem Lett 23: 6604-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.10.054
BindingDB Entry DOI: 10.7270/Q2474CBT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50452788
(CHEMBL4206412)Show SMILES CC1(C)CCN(c2ccc(cc12)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C20H18F7NO3S/c1-17(2)9-10-28(32(30,31)14-6-4-13(21)5-7-14)16-8-3-12(11-15(16)17)18(29,19(22,23)24)20(25,26)27/h3-8,11,29H,9-10H2,1-2H3 | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay |
Bioorg Med Chem Lett 28: 85-93 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM19993
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at PXR (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 NR reporter cell-based assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50426729
(CHEMBL2326845)Show SMILES CCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H15F6NO3S/c1-2-24(28(26,27)14-6-4-3-5-7-14)13-10-8-12(9-11-13)15(25,16(18,19)20)17(21,22)23/h3-11,25H,2H2,1H3 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo... |
Bioorg Med Chem Lett 23: 6604-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.10.054
BindingDB Entry DOI: 10.7270/Q2474CBT |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50193079
(CHEBI:5834 | CHEMBL1237210)Show SMILES CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O |t:7,TLB:24:23:37:6.14.8,9:8:37:29.23.22,THB:30:29:37:6.14.8,7:6:37:29.23.22,15:14:37:29.23.22,31:29:37:6.14.8| Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 | PDB
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TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251089
(CHEMBL463679 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C24H25N3O2S/c1-24(2,3)19-9-12-21(13-10-19)30(28,29)26-20-11-14-23-22(15-20)25-17-27(23)16-18-7-5-4-6-8-18/h4-15,17,26H,16H2,1-3H3 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251068
(CHEMBL517474 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES Cc1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C21H19N3O2S/c1-16-7-5-6-10-21(16)27(25,26)23-18-11-12-20-19(13-18)22-15-24(20)14-17-8-3-2-4-9-17/h2-13,15,23H,14H2,1H3 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM341891
(US9771320, Example 125)Show SMILES CCC(O)(c1ccc(cc1)C1(CCCC1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F Show InChI InChI=1S/C21H22F4O3S/c1-2-20(26,21(23,24)25)16-7-5-15(6-8-16)19(13-3-4-14-19)29(27,28)18-11-9-17(22)10-12-18/h5-12,26H,2-4,13-14H2,1H3 | PDB
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Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Transactivation of PXR in human HepG2 cells |
ACS Med Chem Lett 10: 367-373 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00010
BindingDB Entry DOI: 10.7270/Q2T72MS0 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251049
(CHEMBL457271 | rac-1-(2-chlorophenyl)-N-[1-(1-phen...)Show SMILES CC(c1ccccc1)n1cnc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc12 Show InChI InChI=1S/C22H20ClN3O2S/c1-16(17-7-3-2-4-8-17)26-15-24-21-13-19(11-12-22(21)26)25-29(27,28)14-18-9-5-6-10-20(18)23/h2-13,15-16,25H,14H2,1H3 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM19993
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 | PDB
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University of Perugia
Curated by ChEMBL
| Assay Description
Agonist activity at PXR (unknown origin) by AlphaScreen assay |
ACS Med Chem Lett 10: 677-681 (2019)
Article DOI: 10.1021/acsmedchemlett.8b00459
BindingDB Entry DOI: 10.7270/Q2GT5RHZ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251102
(CHEMBL516308 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES O=S(=O)(Nc1ccc2n(Cc3ccccc3)cnc2c1)c1ccc2ccccc2c1 Show InChI InChI=1S/C24H19N3O2S/c28-30(29,22-12-10-19-8-4-5-9-20(19)14-22)26-21-11-13-24-23(15-21)25-17-27(24)16-18-6-2-1-3-7-18/h1-15,17,26H,16H2 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251090
(CHEMBL517181 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C23H23N3O2S/c1-2-6-18-9-12-21(13-10-18)29(27,28)25-20-11-14-23-22(15-20)24-17-26(23)16-19-7-4-3-5-8-19/h3-5,7-15,17,25H,2,6,16H2,1H3 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251091
(2-chloro-N-(1-hexyl-1H-benzo[d]imidazol-5-yl)benze...)Show InChI InChI=1S/C19H22ClN3O2S/c1-2-3-4-7-12-23-14-21-17-13-15(10-11-18(17)23)22-26(24,25)19-9-6-5-8-16(19)20/h5-6,8-11,13-14,22H,2-4,7,12H2,1H3 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50452807
(CHEMBL4217890)Show SMILES COC(=O)CC1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C20H16F7NO5S2/c1-33-17(29)9-13-10-28(35(31,32)14-5-3-12(21)4-6-14)15-7-2-11(8-16(15)34-13)18(30,19(22,23)24)20(25,26)27/h2-8,13,30H,9-10H2,1H3 | PDB
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Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay |
Bioorg Med Chem Lett 28: 85-93 (2018)
Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251110
(2,3,4,5,6-pentamethyl-N-(1-(naphthalen-2-yl)-1H-be...)Show SMILES Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)Nc1ccc2n(cnc2c1)-c1ccc2ccccc2c1 Show InChI InChI=1S/C28H27N3O2S/c1-17-18(2)20(4)28(21(5)19(17)3)34(32,33)30-24-11-13-27-26(15-24)29-16-31(27)25-12-10-22-8-6-7-9-23(22)14-25/h6-16,30H,1-5H3 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM510690
(US11078186, Example 144)Show SMILES C[C@]1(CN(C[C@@H]1c1ccccc1)C(=O)NCc1ccccc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F |r| | PDB
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TBA
| Assay Description
Activation of PXR (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127392
BindingDB Entry DOI: 10.7270/Q2B56PFT |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50030477
(CHEBI:77317 | CHEMBL458767 | SR-12813)Show SMILES [#6]-[#6]-[#8]P(=O)([#8]-[#6]-[#6])[#6](=[#6]\c1cc(c(-[#8])c(c1)C([#6])([#6])[#6])C([#6])([#6])[#6])\P(=O)([#8]-[#6]-[#6])[#8]-[#6]-[#6] Show InChI InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 | PDB
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TBA
| Assay Description
Agonist activity at human PXR |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.6b01126
BindingDB Entry DOI: 10.7270/Q2DF6VVN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM429642
(US10550091, No. LC-51 | US10947203, No. LC-51)Show SMILES COc1ccc(Cl)cc1-n1nnc(c1C#N)S(=O)(=O)c1ccc(cc1)C(C)(C)C Show InChI InChI=1S/C20H19ClN4O3S/c1-20(2,3)13-5-8-15(9-6-13)29(26,27)19-17(12-22)25(24-23-19)16-11-14(21)7-10-18(16)28-4/h5-11H,1-4H3 | PDB
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TBA
| Assay Description
Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by lucifer... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02201
BindingDB Entry DOI: 10.7270/Q2KS6WBB |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50030477
(CHEBI:77317 | CHEMBL458767 | SR-12813)Show SMILES [#6]-[#6]-[#8]P(=O)([#8]-[#6]-[#6])[#6](=[#6]\c1cc(c(-[#8])c(c1)C([#6])([#6])[#6])C([#6])([#6])[#6])\P(=O)([#8]-[#6]-[#6])[#8]-[#6]-[#6] Show InChI InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 | PDB
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Phenex Pharmaceuticals AG
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HEK293 cells by luciferase reporter gene assay |
Bioorg Med Chem Lett 24: 5265-7 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50602854
(CHEMBL5202550)Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cc(Cl)cc(NS(=O)(=O)c2cc(F)ccc2F)c1F | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01354
BindingDB Entry DOI: 10.7270/Q2474FZQ |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50428286
(DABRAFENIB | GSK2118436A)Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01354
BindingDB Entry DOI: 10.7270/Q2474FZQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50428286
(DABRAFENIB | GSK2118436A)Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01354
BindingDB Entry DOI: 10.7270/Q2474FZQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50251099
(CHEMBL516337 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)Show SMILES Fc1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C20H16FN3O2S/c21-17-8-4-5-9-20(17)27(25,26)23-16-10-11-19-18(12-16)22-14-24(19)13-15-6-2-1-3-7-15/h1-12,14,23H,13H2 | PDB
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INSERM
Curated by ChEMBL
| Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells |
Bioorg Med Chem 16: 3537-49 (2008)
Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM429630
(US10550091, No. LC-39 | US10947203, No. LC-39)Show SMILES COc1ccc(Cl)cc1-n1nnc(c1N)S(=O)(=O)c1ccc(cc1)C(C)(C)C Show InChI InChI=1S/C19H21ClN4O3S/c1-19(2,3)12-5-8-14(9-6-12)28(25,26)18-17(21)24(23-22-18)15-11-13(20)7-10-16(15)27-4/h5-11H,21H2,1-4H3 | PDB
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TBA
| Assay Description
Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by lucifer... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02201
BindingDB Entry DOI: 10.7270/Q2KS6WBB |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM19993
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 | PDB
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The University of Tokyo
Curated by ChEMBL
| Assay Description
Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 26: 4493-4501 (2018)
Article DOI: 10.1016/j.bmc.2018.07.038
BindingDB Entry DOI: 10.7270/Q2QV3Q5T |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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