Compile Data Set for Download or QSAR

Found 87 hits Enz. Inhib. hit(s) with all data for entry = 50016949   

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))	BDBM50175686 ((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...) Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175690 ((4-(4-(5-(3-amino-3-ethylpentyl)thiophen-2-yl)pyri...) Show SMILES CCC(N)(CC)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H42N6OS/c1-3-31(32,4-2)17-13-26-11-12-28(39-26)27-14-18-33-30(35-27)34-24-9-7-23(8-10-24)29(38)37-21-15-25(16-22-37)36-19-5-6-20-36/h7-12,14,18,25H,3-6,13,15-17,19-22,32H2,1-2H3,(H,33,34,35)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50175701 ((4-(4-(5-(3-amino-3-methylbutyl)thiophen-2-yl)pyri...) Show SMILES CC(C)(N)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H38N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,11,13-15,17-20,30H2,1-2H3,(H,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK1				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50175690 ((4-(4-(5-(3-amino-3-ethylpentyl)thiophen-2-yl)pyri...) Show SMILES CCC(N)(CC)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H42N6OS/c1-3-31(32,4-2)17-13-26-11-12-28(39-26)27-14-18-33-30(35-27)34-24-9-7-23(8-10-24)29(38)37-21-15-25(16-22-37)36-19-5-6-20-36/h7-12,14,18,25H,3-6,13,15-17,19-22,32H2,1-2H3,(H,33,34,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK1				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175701 ((4-(4-(5-(3-amino-3-methylbutyl)thiophen-2-yl)pyri...) Show SMILES CC(C)(N)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H38N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,11,13-15,17-20,30H2,1-2H3,(H,31,32,33)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175701 ((4-(4-(5-(3-amino-3-methylbutyl)thiophen-2-yl)pyri...) Show SMILES CC(C)(N)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H38N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,11,13-15,17-20,30H2,1-2H3,(H,31,32,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175686 ((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...) Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175689 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175700 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...) Show SMILES COc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C29H31N5O2S/c1-36-25-19-21(8-9-23(25)28(35)34-16-11-22(12-17-34)33-14-4-5-15-33)31-29-30-13-10-24(32-29)27-18-20-6-2-3-7-26(20)37-27/h2-3,6-10,13,18-19,22H,4-5,11-12,14-17H2,1H3,(H,30,31,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175687 ((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...) Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175687 ((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...) Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175690 ((4-(4-(5-(3-amino-3-ethylpentyl)thiophen-2-yl)pyri...) Show SMILES CCC(N)(CC)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H42N6OS/c1-3-31(32,4-2)17-13-26-11-12-28(39-26)27-14-18-33-30(35-27)34-24-9-7-23(8-10-24)29(38)37-21-15-25(16-22-37)36-19-5-6-20-36/h7-12,14,18,25H,3-6,13,15-17,19-22,32H2,1-2H3,(H,33,34,35)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175689 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175698 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...) Show SMILES Clc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C28H28ClN5OS/c29-23-18-20(7-8-22(23)27(35)34-15-10-21(11-16-34)33-13-3-4-14-33)31-28-30-12-9-24(32-28)26-17-19-5-1-2-6-25(19)36-26/h1-2,5-9,12,17-18,21H,3-4,10-11,13-16H2,(H,30,31,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175695 ((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...) Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175695 ((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...) Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50175700 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...) Show SMILES COc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C29H31N5O2S/c1-36-25-19-21(8-9-23(25)28(35)34-16-11-22(12-17-34)33-14-4-5-15-33)31-29-30-13-10-24(32-29)27-18-20-6-2-3-7-26(20)37-27/h2-3,6-10,13,18-19,22H,4-5,11-12,14-17H2,1H3,(H,30,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK1				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175700 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...) Show SMILES COc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C29H31N5O2S/c1-36-25-19-21(8-9-23(25)28(35)34-16-11-22(12-17-34)33-14-4-5-15-33)31-29-30-13-10-24(32-29)27-18-20-6-2-3-7-26(20)37-27/h2-3,6-10,13,18-19,22H,4-5,11-12,14-17H2,1H3,(H,30,31,32)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175697 ((4-(4-(5-(3-amino-3-methylbut-1-ynyl)thiophen-2-yl...) Show SMILES CC(C)(N)C#Cc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H34N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,13-14,17-20,30H2,1-2H3,(H,31,32,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175699 (CHEMBL372160 | N-(2-methyl-4-(5-(2-(4-(4-(pyrrolid...) Show SMILES CC(=O)NC(C)(C)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H40N6O2S/c1-22(38)35-31(2,3)16-12-26-10-11-28(40-26)27-13-17-32-30(34-27)33-24-8-6-23(7-9-24)29(39)37-20-14-25(15-21-37)36-18-4-5-19-36/h6-11,13,17,25H,4-5,12,14-16,18-21H2,1-3H3,(H,35,38)(H,32,33,34)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50175689 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK1				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK1				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175685 (4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...) Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175686 ((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...) Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175697 ((4-(4-(5-(3-amino-3-methylbut-1-ynyl)thiophen-2-yl...) Show SMILES CC(C)(N)C#Cc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H34N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,13-14,17-20,30H2,1-2H3,(H,31,32,33)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175686 ((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...) Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175686 ((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...) Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175698 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...) Show SMILES Clc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C28H28ClN5OS/c29-23-18-20(7-8-22(23)27(35)34-15-10-21(11-16-34)33-13-3-4-14-33)31-28-30-12-9-24(32-28)26-17-19-5-1-2-6-25(19)36-26/h1-2,5-9,12,17-18,21H,3-4,10-11,13-16H2,(H,30,31,32)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175689 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175685 (4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...) Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of LPS-induced TNFalpha release from human PBMC				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50175693 (4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...) Show SMILES O=C(NCCN1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C25H25N5OS/c31-24(26-13-16-30-14-3-4-15-30)18-7-9-20(10-8-18)28-25-27-12-11-21(29-25)23-17-19-5-1-2-6-22(19)32-23/h1-2,5-12,17H,3-4,13-16H2,(H,26,31)(H,27,28,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK2				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50175698 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...) Show SMILES Clc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C28H28ClN5OS/c29-23-18-20(7-8-22(23)27(35)34-15-10-21(11-16-34)33-13-3-4-14-33)31-28-30-12-9-24(32-28)26-17-19-5-1-2-6-25(19)36-26/h1-2,5-9,12,17-18,21H,3-4,10-11,13-16H2,(H,30,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK1				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175689 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175695 ((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...) Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175689 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175687 ((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...) Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175693 (4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...) Show SMILES O=C(NCCN1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C25H25N5OS/c31-24(26-13-16-30-14-3-4-15-30)18-7-9-20(10-8-18)28-25-27-12-11-21(29-25)23-17-19-5-1-2-6-22(19)32-23/h1-2,5-12,17H,3-4,13-16H2,(H,26,31)(H,27,28,29)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK complex isolated from HeLa cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175685 (4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...) Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175685 (4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...) Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50175697 ((4-(4-(5-(3-amino-3-methylbut-1-ynyl)thiophen-2-yl...) Show SMILES CC(C)(N)C#Cc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H34N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,13-14,17-20,30H2,1-2H3,(H,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK1				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50175686 ((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...) Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory activity against IKK1				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175695 ((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...) Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175687 ((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...) Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175685 (4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...) Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells				Bioorg Med Chem Lett 16: 108-12 (2005) Article DOI: 10.1016/j.bmcl.2005.09.035 BindingDB Entry DOI: 10.7270/Q2BR8RQV
					More data for this Ligand-Target Pair

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