Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'bourguet' and Initial = 'w'   

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
Serine/threonine-protein kinase B-raf (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
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)
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602851 (CHEMBL5189539) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCCN1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602852 (CHEMBL5201169) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCCCN1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602855 (CHEMBL5176494) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cc(Cl)cc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1COCCN1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602850 (CHEMBL5203353) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCN1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (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 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602856 (CHEMBL5183233) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCN(CC1)C1CC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602857 (CHEMBL5190223) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCCNC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602853 (CHEMBL5192974) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CNCCN1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602858 (CHEMBL5186595) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1COCCN1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
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)
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602859 (CHEMBL5195570) Show SMILES NCCCc1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602860 (CHEMBL5197265) Show SMILES CC(=O)Nc1nccc(n1)-c1sc(CCCN)nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01354 BindingDB Entry DOI: 10.7270/Q2474FZQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50602862 (CHEMBL5193921) Show SMILES CCN(C)S(=O)(=O)Nc1cccc(c1)-c1nc(sc1-c1ccnc(N)n1)C(C)(C)C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
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))	BDBM50251067 (CHEMBL458775 | biphenyl-4-sulfonic acid (1-benzyl-...) Show SMILES O=S(=O)(Nc1ccc2n(Cc3ccccc3)cnc2c1)c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C26H21N3O2S/c30-32(31,24-14-11-22(12-15-24)21-9-5-2-6-10-21)28-23-13-16-26-25(17-23)27-19-29(26)18-20-7-3-1-4-8-20/h1-17,19,28H,18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	388	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	51	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))	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 antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	BDBM50251101 (CHEMBL457278 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...) Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C20H16N4O4S/c25-24(26)17-7-9-18(10-8-17)29(27,28)22-16-6-11-20-19(12-16)21-14-23(20)13-15-4-2-1-3-5-15/h1-12,14,22H,13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	336	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))	BDBM50251100 (CHEMBL457277 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...) Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C20H16N4O4S/c25-24(26)19-8-4-5-9-20(19)29(27,28)22-16-10-11-18-17(12-16)21-14-23(18)13-15-6-2-1-3-7-15/h1-12,14,22H,13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	271	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	101	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	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))	BDBM50251079 (CHEMBL464687 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...) Show SMILES O=C(Cc1cccc2ccccc12)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C26H21N3O/c30-26(15-21-11-6-10-20-9-4-5-12-23(20)21)28-22-13-14-25-24(16-22)27-18-29(25)17-19-7-2-1-3-8-19/h1-14,16,18H,15,17H2,(H,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	217	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))	BDBM50251078 (CHEMBL464686 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...) Show SMILES Clc1ccccc1CC(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C22H18ClN3O/c23-19-9-5-4-8-17(19)12-22(27)25-18-10-11-21-20(13-18)24-15-26(21)14-16-6-2-1-3-7-16/h1-11,13,15H,12,14H2,(H,25,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	515	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))	BDBM50251077 (1-(1-benzyl-1H-benzo[d]imidazol-5-yl)-3-(naphthale...) Show SMILES O=C(Nc1ccc2n(Cc3ccccc3)cnc2c1)Nc1cccc2ccccc12 Show InChI InChI=1S/C25H20N4O/c30-25(28-22-12-6-10-19-9-4-5-11-21(19)22)27-20-13-14-24-23(15-20)26-17-29(24)16-18-7-2-1-3-8-18/h1-15,17H,16H2,(H2,27,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>5.00E+3	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))	BDBM50251060 (1-(1-benzyl-1H-benzo[d]imidazol-5-yl)-3-(2-chlorop...) Show SMILES Clc1ccccc1NC(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C21H17ClN4O/c22-17-8-4-5-9-18(17)25-21(27)24-16-10-11-20-19(12-16)23-14-26(20)13-15-6-2-1-3-7-15/h1-12,14H,13H2,(H2,24,25,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.46E+3	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))	BDBM50251059 (CHEMBL514421 | N-(1-benzyl-1H-indol-5-yl)(2-chloro...) Show SMILES Clc1ccccc1CS(=O)(=O)Nc1ccc2n(Cc3ccccc3)ccc2c1 Show InChI InChI=1S/C22H19ClN2O2S/c23-21-9-5-4-8-19(21)16-28(26,27)24-20-10-11-22-18(14-20)12-13-25(22)15-17-6-2-1-3-7-17/h1-14,24H,15-16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	197	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))	BDBM50251058 (CHEMBL457297 | N-(3-benzyl-3H-benzo[d]imidazol-5-y...) Show SMILES Clc1ccccc1S(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c2c1 Show InChI InChI=1S/C20H16ClN3O2S/c21-17-8-4-5-9-20(17)27(25,26)23-16-10-11-18-19(12-16)24(14-22-18)13-15-6-2-1-3-7-15/h1-12,14,23H,13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	340	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	23	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))	BDBM50251051 (CHEMBL457272 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...) Show SMILES [O-][N+](=O)c1ccccc1CS(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C21H18N4O4S/c26-25(27)20-9-5-4-8-17(20)14-30(28,29)23-18-10-11-21-19(12-18)22-15-24(21)13-16-6-2-1-3-7-16/h1-12,15,23H,13-14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	428	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))	BDBM50251050 (CHEMBL516149 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...) Show SMILES Clc1ccccc1CS(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1 Show InChI InChI=1S/C21H18ClN3O2S/c22-19-9-5-4-8-17(19)14-28(26,27)24-18-10-11-21-20(12-18)23-15-25(21)13-16-6-2-1-3-7-16/h1-12,15,24H,13-14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	176	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	809	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))	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	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	157	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
Serine/threonine-protein kinase B-raf (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	0.700	n/a	n/a	n/a	n/a
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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	87	n/a	n/a	n/a	n/a
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))	BDBM50602850 (CHEMBL5203353) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCN1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
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))	BDBM50602851 (CHEMBL5189539) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCCN1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	9.79E+3	n/a	n/a	n/a	n/a
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))	BDBM50602852 (CHEMBL5201169) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCCCN1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5.16E+3	n/a	n/a	n/a	n/a
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))	BDBM50602853 (CHEMBL5192974) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CNCCN1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
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))	BDBM50602854 (CHEMBL5202550) Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cc(Cl)cc(NS(=O)(=O)c2cc(F)ccc2F)c1F Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	81	n/a	n/a	n/a	n/a
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))	BDBM50602855 (CHEMBL5176494) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cc(Cl)cc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1COCCN1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.28E+3	n/a	n/a	n/a	n/a
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))	BDBM50602856 (CHEMBL5183233) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCN(CC1)C1CC1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.21E+3	n/a	n/a	n/a	n/a
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))	BDBM50602857 (CHEMBL5190223) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCCNC1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
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))	BDBM50602858 (CHEMBL5186595) Show SMILES Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1COCCN1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a
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))	BDBM50602859 (CHEMBL5195570) Show SMILES NCCCc1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
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))	BDBM50602861 (CHEMBL5205492) Show SMILES CC(=O)Nc1nccc(n1)-c1sc(nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)C1CCN(CC1)C1CC1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.08E+4	n/a	n/a	n/a	n/a
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))	BDBM50602860 (CHEMBL5197265) Show SMILES CC(=O)Nc1nccc(n1)-c1sc(CCCN)nc1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	87	n/a	n/a	n/a	n/a
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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	45	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	33	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

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