Compile Data Set for Download or QSAR

Found 111 hits with Last Name = 'gregor' and Initial = 'kr'   

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
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM25924 (N,12-dimethyl-14,15,17-triazatetracyclo[8.7.0.0^{3...) Show SMILES CNc1nc2cc3ccccc3cc2c2c(C)cnn12 Show InChI InChI=1S/C16H14N4/c1-10-9-18-20-15(10)13-7-11-5-3-4-6-12(11)8-14(13)19-16(20)17-2/h3-9H,1-2H3,(H,17,19)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	8.0	30
Bristol-Myers Squibb Company					Assay Description Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...				Bioorg Med Chem Lett 17: 1233-7 (2007) Article DOI: 10.1016/j.bmcl.2006.12.017 BindingDB Entry DOI: 10.7270/Q2V40SJF
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552364 (CHEMBL4781606) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552380 (CHEMBL4797699) Show SMILES CCOc1ncc(cn1)-c1ccc2ncc(Cl)c(N[C@H](C)c3ccccc3F)c2c1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552381 (CHEMBL4787433) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1ccc(nc1)S(C)(=O)=O)c1ccccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552368 (CHEMBL4787001) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM25920 (N,12-dimethyl-11,14,17-triazatetracyclo[8.7.0.0^{3...) Show SMILES CNc1nc2cc3ccccc3cc2n2c(C)cnc12 Show InChI InChI=1S/C16H14N4/c1-10-9-18-16-15(17-2)19-13-7-11-5-3-4-6-12(11)8-14(13)20(10)16/h3-9H,1-2H3,(H,17,19)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	8.0	30
Bristol-Myers Squibb Company					Assay Description Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...				Bioorg Med Chem Lett 17: 1233-7 (2007) Article DOI: 10.1016/j.bmcl.2006.12.017 BindingDB Entry DOI: 10.7270/Q2V40SJF
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM25922 (2-({12-methyl-11,14,17-triazatetracyclo[8.7.0.0^{3...) Show SMILES Cc1cnc2c(NCCO)nc3cc4ccccc4cc3n12 Show InChI InChI=1S/C17H16N4O/c1-11-10-19-17-16(18-6-7-22)20-14-8-12-4-2-3-5-13(12)9-15(14)21(11)17/h2-5,8-10,22H,6-7H2,1H3,(H,18,20)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	8.0	30
Bristol-Myers Squibb Company					Assay Description Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...				Bioorg Med Chem Lett 17: 1233-7 (2007) Article DOI: 10.1016/j.bmcl.2006.12.017 BindingDB Entry DOI: 10.7270/Q2V40SJF
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM25921 (benzimidazoquinoxaline analogue, 7b | methyl[2-({1...) Show SMILES CNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12 Show InChI InChI=1S/C18H19N5/c1-12-11-21-18-17(20-8-7-19-2)22-15-9-13-5-3-4-6-14(13)10-16(15)23(12)18/h3-6,9-11,19H,7-8H2,1-2H3,(H,20,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	8.0	30
Bristol-Myers Squibb Company					Assay Description Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...				Bioorg Med Chem Lett 17: 1233-7 (2007) Article DOI: 10.1016/j.bmcl.2006.12.017 BindingDB Entry DOI: 10.7270/Q2V40SJF
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552388 (CHEMBL4742065) Show SMILES CC(Nc1c(Cl)cnc2ccc(nc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552388 (CHEMBL4742065) Show SMILES CC(Nc1c(Cl)cnc2ccc(nc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552388 (CHEMBL4742065) Show SMILES CC(Nc1c(Cl)cnc2ccc(nc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552382 (CHEMBL4785988) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)N1CCS(=O)(=O)CC1)c1ccccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552391 (CHEMBL4777447) Show SMILES C[C@@H](Nc1c(Cl)c(C)nc2cc(F)c(nc12)-c1cnc(nc1)C(C)(C)O)c1cc(ccc1F)C#N |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552367 (CHEMBL4762023) Show SMILES CC(Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552391 (CHEMBL4777447) Show SMILES C[C@@H](Nc1c(Cl)c(C)nc2cc(F)c(nc12)-c1cnc(nc1)C(C)(C)O)c1cc(ccc1F)C#N |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50552388 (CHEMBL4742065) Show SMILES CC(Nc1c(Cl)cnc2ccc(nc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant CYP2C19 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552391 (CHEMBL4777447) Show SMILES C[C@@H](Nc1c(Cl)c(C)nc2cc(F)c(nc12)-c1cnc(nc1)C(C)(C)O)c1cc(ccc1F)C#N |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant His-tagged TNF-alpha-mediated E-selectin expression in HUVEC cells preincubated for 30 mins in presence of TNFalpha a...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50552393 (CHEMBL4779059) Show SMILES Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(cc23)-c2cnc(nc2)C(C)(C)O)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant CYP2C19 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552369 (CHEMBL4763313) Show SMILES CC(Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1cccc(F)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552361 (CHEMBL4776281) Show SMILES Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(cc23)-c2ccc(nc2)C#N)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552371 (CHEMBL4790350) Show SMILES CCC(Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM25927 (benzopyrazoloquinazoline analogue, 13b | methyl[2-...) Show SMILES CNCCNc1nc2cc3ccccc3cc2c2c(C)cnn12 Show InChI InChI=1S/C18H19N5/c1-12-11-21-23-17(12)15-9-13-5-3-4-6-14(13)10-16(15)22-18(23)20-8-7-19-2/h3-6,9-11,19H,7-8H2,1-2H3,(H,20,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	8.0	30
Bristol-Myers Squibb Company					Assay Description Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...				Bioorg Med Chem Lett 17: 1233-7 (2007) Article DOI: 10.1016/j.bmcl.2006.12.017 BindingDB Entry DOI: 10.7270/Q2V40SJF
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552360 (CHEMBL4789269) Show SMILES Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(Br)cc23)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552376 (CHEMBL4783749) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1cc(N)ccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552376 (CHEMBL4783749) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1cc(N)ccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM25923 (12-methyl-N-[2-(piperidin-1-yl)ethyl]-11,14,17-tri...) Show SMILES Cc1cnc2c(NCCN3CCCCC3)nc3cc4ccccc4cc3n12 Show InChI InChI=1S/C22H25N5/c1-16-15-24-22-21(23-9-12-26-10-5-2-6-11-26)25-19-13-17-7-3-4-8-18(17)14-20(19)27(16)22/h3-4,7-8,13-15H,2,5-6,9-12H2,1H3,(H,23,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	8.0	30
Bristol-Myers Squibb Company					Assay Description Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...				Bioorg Med Chem Lett 17: 1233-7 (2007) Article DOI: 10.1016/j.bmcl.2006.12.017 BindingDB Entry DOI: 10.7270/Q2V40SJF
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552387 (CHEMBL4744981) Show SMILES CC(Nc1c(Cl)cnc2c(F)cc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552379 (CHEMBL4764442) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1ccc(cc1)C(C)(C)O)c1ccccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552386 (CHEMBL4748132) Show SMILES CC(Nc1c(Cl)cnc2cc(F)c(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552375 (CHEMBL4759848) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1cc(ccc1F)C#N |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552375 (CHEMBL4759848) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1cc(ccc1F)C#N |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552362 (CHEMBL4764418) Show SMILES Cc1ccc(C)c(Nc2c(Cl)c(C)nc3ccc(cc23)-c2cnc(nc2)C(C)(C)O)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552373 (CHEMBL4794492) Show SMILES CC(Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1C(F)(F)F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552384 (CHEMBL4776179) Show SMILES CC(Nc1c(Cl)cnc2cc(Cl)c(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552372 (CHEMBL4748417) Show SMILES CC(C)C(Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM25926 (N-(2-aminoethyl)-12-methyl-12,14,17-triazatetracyc...) Show SMILES Cn1cnc2c(NCCN)nc3cc4ccccc4cc3c12 Show InChI InChI=1S/C17H17N5/c1-22-10-20-15-16(22)13-8-11-4-2-3-5-12(11)9-14(13)21-17(15)19-7-6-18/h2-5,8-10H,6-7,18H2,1H3,(H,19,21)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	8.0	30
Bristol-Myers Squibb Company					Assay Description Assays measuring the enzyme-catalyzed phosphorylation of GST-I kappa B alpha were performed. The phosphorylated substrate was detected using a Phosph...				Bioorg Med Chem Lett 17: 1233-7 (2007) Article DOI: 10.1016/j.bmcl.2006.12.017 BindingDB Entry DOI: 10.7270/Q2V40SJF
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552370 (CHEMBL4742834) Show SMILES CC(Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccc(F)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552386 (CHEMBL4748132) Show SMILES CC(Nc1c(Cl)cnc2cc(F)c(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552379 (CHEMBL4764442) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1ccc(cc1)C(C)(C)O)c1ccccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552361 (CHEMBL4776281) Show SMILES Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(cc23)-c2ccc(nc2)C#N)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552363 (CHEMBL4751792) Show SMILES CC(C)(O)c1ncc(cn1)-c1ccc2ncc(Cl)c(NCc3ccccc3)c2c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552378 (CHEMBL4793073) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1cc(ccc1F)N1CCCC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552393 (CHEMBL4779059) Show SMILES Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(cc23)-c2cnc(nc2)C(C)(C)O)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552385 (CHEMBL4758143) Show SMILES CC(Nc1c(Cl)cnc2c(Cl)cc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	106	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552394 (CHEMBL4781182) Show SMILES Cc1ccc(C)c(Nc2c(C)cnc3ccc(cc23)-c2cnc(nc2)C(C)(C)O)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	107	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552368 (CHEMBL4787001) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552395 (CHEMBL4755052) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)N1CCN(CC(O)=O)CC1)c1ccccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552383 (CHEMBL4743794) Show SMILES CC(Nc1c(Cl)cnc2ccc(-c3cnc(nc3)C(C)(C)O)c(Cl)c12)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552382 (CHEMBL4785988) Show SMILES C[C@@H](Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)N1CCS(=O)(=O)CC1)c1ccccc1F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	152	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50552384 (CHEMBL4776179) Show SMILES CC(Nc1c(Cl)cnc2cc(Cl)c(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccc1F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	178	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01732 BindingDB Entry DOI: 10.7270/Q2S46WM7
					More data for this Ligand-Target Pair

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