Compile Data Set for Download or QSAR

Found 2416 hits with Last Name = 'maclean' and Initial = 'jk'   

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
Mitogen-activated protein kinase 1 (Rattus norvegicus (rat))	BDBM50437406 (CHEMBL2408788 | US9023865, 9) Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3ccccc3)ncc12 Show InChI InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50437407 (CHEMBL2408789 | US9023865, 6) Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1 |r| Show InChI InChI=1S/C21H20N6O/c1-13-10-16(8-9-22-13)20-17-12-23-19(11-18(17)26-27-20)25-21(28)24-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,26,27)(H2,23,24,25,28)/t14-/m1/s1	PDB MMDB 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	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Rattus norvegicus (rat))	BDBM50437406 (CHEMBL2408788 | US9023865, 9) Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3ccccc3)ncc12 Show InChI InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50437407 (CHEMBL2408789 | US9023865, 6) Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1 |r| Show InChI InChI=1S/C21H20N6O/c1-13-10-16(8-9-22-13)20-17-12-23-19(11-18(17)26-27-20)25-21(28)24-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,26,27)(H2,23,24,25,28)/t14-/m1/s1	PDB MMDB 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	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50095475 (CHEMBL3590479) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F |r| Show InChI InChI=1S/C23H28N4O3/c1-26(2)14-7-15-30-22-16-21(27(25-22)17-18-8-5-4-6-9-18)23(28)24-19-10-12-20(29-3)13-11-19/h4-6,8-13,16H,7,14-15,17H2,1-3H3,(H,24,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50130681 (CHEMBL3634383) Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F |r| Show InChI InChI=1S/C18H21F2N7OS/c1-27-7-12(15(26-27)16(19)20)24-17(28)9-8-29-18-14(9)25-13(6-22-18)23-11-5-3-2-4-10(11)21/h6-8,10-11,16H,2-5,21H2,1H3,(H,23,25)(H,24,28)/t10-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50130661 (CHEMBL3634510 | US10329294, Example 162) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCCNC4)nc23)c(n1)C(F)F |r| Show InChI InChI=1S/C18H22F2N8O/c1-27-10-13(15(26-27)16(19)20)24-18(29)12-9-22-28-7-5-14(25-17(12)28)23-11-4-2-3-6-21-8-11/h5,7,9-11,16,21H,2-4,6,8H2,1H3,(H,23,25)(H,24,29)/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50095475 (CHEMBL3590479) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F |r| Show InChI InChI=1S/C23H28N4O3/c1-26(2)14-7-15-30-22-16-21(27(25-22)17-18-8-5-4-6-9-18)23(28)24-19-10-12-20(29-3)13-11-19/h4-6,8-13,16H,7,14-15,17H2,1-3H3,(H,24,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader				ACS Med Chem Lett 6: 683-8 (2015) Article DOI: 10.1021/acsmedchemlett.5b00107 BindingDB Entry DOI: 10.7270/Q2QF8VNH
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM157795 (US9023865, 636) Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccccc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM157185 (US9023865, 31) Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cc(C)nc(C)c3)c2cn1)c1ccccc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM157183 (US9023865, 29) Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnn(C)c3)c2cn1)c1ccccc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM157183 (US9023865, 29) Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnn(C)c3)c2cn1)c1ccccc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM157795 (US9023865, 636) Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccccc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50095470 (CHEMBL3590474 | US10155765, Example 9) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(N)=O |r| Show InChI InChI=1S/C21H25N3O/c1-23(2)14-9-15-25-21-16-20(19-12-7-4-8-13-19)24(22-21)17-18-10-5-3-6-11-18/h3-8,10-13,16H,9,14-15,17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader				ACS Med Chem Lett 6: 683-8 (2015) Article DOI: 10.1021/acsmedchemlett.5b00107 BindingDB Entry DOI: 10.7270/Q2QF8VNH
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50095474 (CHEMBL3590478 | US10329294, Example 2) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F |r| Show InChI InChI=1S/C20H23N3O/c1-22(2)14-9-15-24-20-16-19(17-10-5-3-6-11-17)23(21-20)18-12-7-4-8-13-18/h3-8,10-13,16H,9,14-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader				ACS Med Chem Lett 6: 683-8 (2015) Article DOI: 10.1021/acsmedchemlett.5b00107 BindingDB Entry DOI: 10.7270/Q2QF8VNH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50095474 (CHEMBL3590478 | US10329294, Example 2) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F |r| Show InChI InChI=1S/C20H23N3O/c1-22(2)14-9-15-24-20-16-19(17-10-5-3-6-11-17)23(21-20)18-12-7-4-8-13-18/h3-8,10-13,16H,9,14-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50130668 (CHEMBL3634613) Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1 |r| Show InChI InChI=1S/C17H20ClN7OS/c1-25-7-12(15(18)24-25)22-16(26)9-8-27-17-14(9)23-13(6-20-17)21-11-5-3-2-4-10(11)19/h6-8,10-11H,2-5,19H2,1H3,(H,21,23)(H,22,26)/t10-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM157185 (US9023865, 31) Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cc(C)nc(C)c3)c2cn1)c1ccccc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50130660 (CHEMBL3634509 | US10040802, Example 32) Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(n1)C(F)F |r| Show InChI InChI=1S/C17H19F2N7OS/c1-26-7-11(14(25-26)15(18)19)23-16(27)10-8-28-17-13(10)24-12(6-21-17)22-9-3-2-4-20-5-9/h6-9,15,20H,2-5H2,1H3,(H,22,24)(H,23,27)/t9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50130674 (CHEMBL3634616) Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C#N |r| Show InChI InChI=1S/C18H20N8OS/c1-26-8-14(13(6-19)25-26)23-17(27)10-9-28-18-16(10)24-15(7-21-18)22-12-5-3-2-4-11(12)20/h7-9,11-12H,2-5,20H2,1H3,(H,22,24)(H,23,27)/t11-,12+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50094464 (CHEMBL3590107 | US10525036, Example SCH772984 | US...) Show SMILES O=C(CN1CC[C@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1 |r| Show InChI InChI=1S/C22H27NO3/c1-2-15-23-16-13-20(14-17-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,25H,2,13-17H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50094464 (CHEMBL3590107 | US10525036, Example SCH772984 | US...) Show SMILES O=C(CN1CC[C@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1 |r| Show InChI InChI=1S/C22H27NO3/c1-2-15-23-16-13-20(14-17-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,25H,2,13-17H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM394054 (5-[4-({trans-4-[(2- methoxyethyl)amino]cyclo- hexy...) Show SMILES COCCN[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)-c1cncc(O)c1 |r,wU:5.4,wD:8.11,(2.69,-8,;4.23,-8,;5,-6.67,;4.23,-5.33,;2.69,-5.33,;1.92,-4,;.39,-4,;-.39,-2.67,;.39,-1.33,;1.92,-1.33,;2.7,-2.67,;-.38,,;-1.92,,;-2.69,-1.33,;-4.23,-1.33,;-5,,;-4.23,1.33,;-5,2.67,;-4.23,4,;-2.69,4,;-1.92,2.67,;-2.69,1.33,;-1.92,5.33,;-2.69,6.67,;-1.92,8,;-.38,8,;.39,6.67,;1.93,6.67,;-.38,5.33,)| Show InChI InChI=1S/C22H27N5O2/c1-29-9-8-24-17-3-5-18(6-4-17)27-22-20-11-15(2-7-21(20)25-14-26-22)16-10-19(28)13-23-12-16/h2,7,10-14,17-18,24,28H,3-6,8-9H2,1H3,(H,25,26,27)/t17-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...				J Med Chem 52: 1873-84 (2009) BindingDB Entry DOI: 10.7270/Q2CN767V
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM394051 (US9969749, Example 5-1) Show SMILES Oc1cc(cnc1F)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCC(F)(F)CC3)c2c1 |r,wU:20.24,wD:17.17,(1.64,6.77,;.1,6.77,;-.67,5.44,;-2.21,5.44,;-2.98,6.77,;-2.21,8.11,;-.67,8.11,;.1,9.44,;-2.98,4.1,;-4.52,4.1,;-5.29,2.77,;-4.52,1.44,;-5.29,.1,;-4.52,-1.23,;-2.98,-1.23,;-2.21,.1,;-.67,.1,;.1,-1.23,;-.67,-2.56,;.1,-3.9,;1.64,-3.9,;2.41,-2.56,;1.64,-1.23,;2.41,-5.23,;1.64,-6.57,;2.41,-7.9,;3.95,-7.9,;3.95,-9.44,;5.29,-8.67,;4.72,-6.57,;3.95,-5.23,;-2.98,1.44,;-2.21,2.77,)| Show InChI InChI=1S/C24H26F3N5O/c25-22-21(33)12-16(13-28-22)15-1-6-20-19(11-15)23(30-14-29-20)31-17-2-4-18(5-3-17)32-9-7-24(26,27)8-10-32/h1,6,11-14,17-18,33H,2-5,7-10H2,(H,29,30,31)/t17-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...				J Med Chem 52: 1873-84 (2009) BindingDB Entry DOI: 10.7270/Q2CN767V
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM394042 (2-fluoro-5-(4-{[trans-4- (morpholin-4- yl)cyclohex...) Show SMILES Oc1cc(cnc1F)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c2c1 |r,wU:20.24,wD:17.17,(1.93,6,;.38,6,;-.38,4.67,;-1.93,4.67,;-2.69,6,;-1.93,7.34,;-.38,7.34,;.38,8.67,;-2.69,3.33,;-4.23,3.33,;-5,2,;-4.23,.67,;-5,-.67,;-4.23,-2,;-2.69,-2,;-1.93,-.67,;-.38,-.67,;.38,-2,;-.39,-3.33,;.38,-4.67,;1.92,-4.67,;2.69,-3.33,;1.92,-2,;2.69,-6,;1.92,-7.34,;2.69,-8.67,;4.23,-8.67,;5,-7.34,;4.23,-6,;-2.69,.67,;-1.93,2,)| Show InChI InChI=1S/C23H26FN5O2/c24-22-21(30)12-16(13-25-22)15-1-6-20-19(11-15)23(27-14-26-20)28-17-2-4-18(5-3-17)29-7-9-31-10-8-29/h1,6,11-14,17-18,30H,2-5,7-10H2,(H,26,27,28)/t17-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...				J Med Chem 52: 1873-84 (2009) BindingDB Entry DOI: 10.7270/Q2CN767V
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM393974 (5-(4-{[trans-4- (morpholin-4- yl)cyclohexyl]amino}...) Show SMILES Oc1cncc(c1)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCOCC3)c2c1 |r,wU:16.16,wD:19.23,(1.92,6.67,;.39,6.67,;-.38,8,;-1.92,8,;-2.69,6.67,;-1.92,5.33,;-.38,5.33,;-2.69,4,;-4.23,4,;-5,2.67,;-4.23,1.33,;-5,,;-4.23,-1.33,;-2.69,-1.33,;-1.92,,;-.38,,;.39,-1.33,;1.93,-1.33,;2.7,-2.67,;1.93,-4,;.39,-4,;-.38,-2.67,;2.7,-5.33,;1.92,-6.67,;2.7,-8,;4.23,-8,;5,-6.67,;4.23,-5.33,;-2.69,1.33,;-1.92,2.67,)| Show InChI InChI=1S/C23H27N5O2/c29-20-11-17(13-24-14-20)16-1-6-22-21(12-16)23(26-15-25-22)27-18-2-4-19(5-3-18)28-7-9-30-10-8-28/h1,6,11-15,18-19,29H,2-5,7-10H2,(H,25,26,27)/t18-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...				J Med Chem 52: 1873-84 (2009) BindingDB Entry DOI: 10.7270/Q2CN767V
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50130679 (CHEMBL3634381) Show SMILES Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(n1)C(F)F |r| Show InChI InChI=1S/C18H22F2N8O/c1-27-9-13(15(25-27)16(19)20)23-17(29)14-7-6-10-8-22-18(26-28(10)14)24-12-5-3-2-4-11(12)21/h6-9,11-12,16H,2-5,21H2,1H3,(H,23,29)(H,24,26)/t11-,12+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM394056 (5-[4-({trans-4-[(2R,6S)- 2,6-dimethylmorpholin-4- ...) Show SMILES C[C@H]1CN(C[C@@H](C)O1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccc(cc12)-c1cncc(O)c1 |r,wU:8.8,5.5,1.0,wD:11.15,(1.15,-8.67,;1.92,-7.34,;1.15,-6,;1.92,-4.67,;3.46,-4.67,;4.23,-6,;5.78,-6,;3.46,-7.34,;1.15,-3.33,;-.38,-3.33,;-1.16,-2,;-.38,-.67,;1.15,-.67,;1.93,-2,;-1.15,.67,;-2.69,.67,;-3.47,-.67,;-5,-.67,;-5.78,.67,;-5,2,;-5.78,3.33,;-5,4.67,;-3.47,4.67,;-2.69,3.33,;-3.47,2,;-2.69,6,;-3.47,7.34,;-2.69,8.67,;-1.15,8.67,;-.38,7.34,;1.15,7.34,;-1.15,6,)| Show InChI InChI=1S/C25H31N5O2/c1-16-13-30(14-17(2)32-16)21-6-4-20(5-7-21)29-25-23-10-18(3-8-24(23)27-15-28-25)19-9-22(31)12-26-11-19/h3,8-12,15-17,20-21,31H,4-7,13-14H2,1-2H3,(H,27,28,29)/t16-,17+,20-,21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...				J Med Chem 52: 1873-84 (2009) BindingDB Entry DOI: 10.7270/Q2CN767V
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM394063 (2-fluoro-5-(4-{[trans-4- (4-fluoropiperidin-1- yl)...) Show SMILES Oc1cc(cnc1F)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCC(F)CC3)c2c1 |r,wU:20.24,wD:17.17,(1.93,6.67,;.38,6.67,;-.38,5.33,;-1.93,5.33,;-2.69,6.67,;-1.93,8,;-.38,8,;.38,9.34,;-2.69,4,;-4.23,4,;-5,2.67,;-4.23,1.33,;-5,,;-4.23,-1.33,;-2.69,-1.33,;-1.93,,;-.38,,;.38,-1.33,;-.39,-2.67,;.38,-4,;1.92,-4,;2.69,-2.67,;1.92,-1.33,;2.69,-5.33,;1.92,-6.67,;2.69,-8,;4.23,-8,;5,-9.34,;5,-6.67,;4.23,-5.33,;-2.69,1.33,;-1.93,2.67,)| Show InChI InChI=1S/C24H27F2N5O/c25-17-7-9-31(10-8-17)19-4-2-18(3-5-19)30-24-20-11-15(1-6-21(20)28-14-29-24)16-12-22(32)23(26)27-13-16/h1,6,11-14,17-19,32H,2-5,7-10H2,(H,28,29,30)/t18-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...				J Med Chem 52: 1873-84 (2009) BindingDB Entry DOI: 10.7270/Q2CN767V
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM394067 (5-(4-{[trans-4-(4,4- difluoropiperidin-1- yl)cyclo...) Show SMILES Oc1cncc(c1)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCC(F)(F)CC3)c2c1 |r,wU:16.16,wD:19.23,(1.64,7.44,;.1,7.44,;-.67,8.77,;-2.21,8.77,;-2.98,7.44,;-2.21,6.1,;-.67,6.1,;-2.98,4.77,;-4.52,4.77,;-5.29,3.44,;-4.52,2.1,;-5.29,.77,;-4.52,-.56,;-2.98,-.56,;-2.21,.77,;-.67,.77,;.1,-.56,;1.64,-.56,;2.41,-1.9,;1.64,-3.23,;.1,-3.23,;-.67,-1.9,;2.41,-4.56,;1.64,-5.9,;2.41,-7.23,;3.95,-7.23,;3.95,-8.77,;5.29,-8,;4.72,-5.9,;3.95,-4.56,;-2.98,2.1,;-2.21,3.44,)| Show InChI InChI=1S/C24H27F2N5O/c25-24(26)7-9-31(10-8-24)19-4-2-18(3-5-19)30-23-21-12-16(1-6-22(21)28-15-29-23)17-11-20(32)14-27-13-17/h1,6,11-15,18-19,32H,2-5,7-10H2,(H,28,29,30)/t18-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...				J Med Chem 52: 1873-84 (2009) BindingDB Entry DOI: 10.7270/Q2CN767V
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM394068 (5-(4-{[trans-4-(4- fluoropiperidin-1- yl)cyclohexy...) Show SMILES Oc1cncc(c1)-c1ccc2ncnc(N[C@H]3CC[C@@H](CC3)N3CCC(F)CC3)c2c1 |r,wU:16.16,wD:19.23,(1.93,7.34,;.38,7.34,;-.38,8.67,;-1.93,8.67,;-2.69,7.34,;-1.93,6,;-.38,6,;-2.69,4.67,;-4.23,4.67,;-5,3.33,;-4.23,2,;-5,.67,;-4.23,-.67,;-2.69,-.67,;-1.93,.67,;-.38,.67,;.38,-.67,;1.92,-.67,;2.69,-2,;1.92,-3.33,;.38,-3.33,;-.39,-2,;2.69,-4.67,;1.92,-6,;2.69,-7.34,;4.23,-7.34,;5,-8.67,;5,-6,;4.23,-4.67,;-2.69,2,;-1.93,3.33,)| Show InChI InChI=1S/C24H28FN5O/c25-18-7-9-30(10-8-18)20-4-2-19(3-5-20)29-24-22-12-16(1-6-23(22)27-15-28-24)17-11-21(31)14-26-13-17/h1,6,11-15,18-20,31H,2-5,7-10H2,(H,27,28,29)/t19-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosp...				J Med Chem 52: 1873-84 (2009) BindingDB Entry DOI: 10.7270/Q2CN767V
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50130684 (CHEMBL3634502 | US10329294, Example 9) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(n1)C(F)(F)F |r| Show InChI InChI=1S/C17H19F3N8O/c1-27-9-12(14(26-27)17(18,19)20)24-16(29)11-8-22-28-6-4-13(25-15(11)28)23-10-3-2-5-21-7-10/h4,6,8-10,21H,2-3,5,7H2,1H3,(H,23,25)(H,24,29)/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359569 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCn3ncnc3C2)c(F)c1 Show InChI InChI=1S/C31H25ClF4N6O4/c32-21-3-1-2-20(30(8-9-30)31(34,35)36)25(21)28(44)42-23-13-16(27(43)40-10-11-41-24(14-40)37-15-38-41)4-7-19(23)26(39-42)18-6-5-17(29(45)46)12-22(18)33/h1-3,5-6,12,15-16H,4,7-11,13-14H2,(H,45,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359568 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES Cn1cc2CN(CCc2n1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C33H28ClF4N5O4/c1-41-15-19-16-42(12-9-25(19)39-41)29(44)17-5-8-21-26(14-17)43(40-28(21)20-7-6-18(31(46)47)13-24(20)35)30(45)27-22(3-2-4-23(27)34)32(10-11-32)33(36,37)38/h2-4,6-7,13,15,17H,5,8-12,14,16H2,1H3,(H,46,47)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359566 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES Cn1ncc2CN(Cc12)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C32H26ClF4N5O4/c1-40-25-15-41(14-18(25)13-38-40)28(43)16-5-8-20-24(12-16)42(39-27(20)19-7-6-17(30(45)46)11-23(19)34)29(44)26-21(3-2-4-22(26)33)31(9-10-31)32(35,36)37/h2-4,6-7,11,13,16H,5,8-10,12,14-15H2,1H3,(H,45,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50095534 (CHEMBL3590516 | US10329294, Example 252) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(nc23)N2C[C@H](N)C[C@@H](F)C2)c(n1)C(F)(F)F |r| Show InChI InChI=1S/C9H14N2O2/c1-6-8(13-11-9(6)12)7-2-4-10-5-3-7/h7,10H,2-5H2,1H3,(H,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader				ACS Med Chem Lett 6: 683-8 (2015) Article DOI: 10.1021/acsmedchemlett.5b00107 BindingDB Entry DOI: 10.7270/Q2QF8VNH
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50095532 (CHEMBL3590515 | US10329294, Example 173) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(nc23)N2C[C@H](N)CC(F)(F)C2)c(n1)C(F)F |r| Show InChI InChI=1S/C15H18N2O2/c18-15-13(10-11-4-2-1-3-5-11)14(19-17-15)12-6-8-16-9-7-12/h1-5,12,16H,6-10H2,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader				ACS Med Chem Lett 6: 683-8 (2015) Article DOI: 10.1021/acsmedchemlett.5b00107 BindingDB Entry DOI: 10.7270/Q2QF8VNH
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359544 (4-{(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...) Show SMILES COC1CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F Show InChI InChI=1S/C30H27ClF3N3O5/c1-42-17-13-36(14-17)26(38)15-5-8-19-23(12-15)37(35-25(19)18-7-6-16(28(40)41)11-22(18)32)27(39)24-20(3-2-4-21(24)31)30(9-10-30)29(33)34/h2-4,6-7,11,15,17,29H,5,8-10,12-14H2,1H3,(H,40,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Rattus norvegicus (rat))	BDBM157161 (US9023865, 5) Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCCc3ccccc3)ncc12 Show InChI InChI=1S/C21H20N6O/c1-14-11-16(8-10-22-14)20-17-13-24-19(12-18(17)26-27-20)25-21(28)23-9-7-15-5-3-2-4-6-15/h2-6,8,10-13H,7,9H2,1H3,(H,26,27)(H2,23,24,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Rattus norvegicus (rat))	BDBM157161 (US9023865, 5) Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCCc3ccccc3)ncc12 Show InChI InChI=1S/C21H20N6O/c1-14-11-16(8-10-22-14)20-17-13-24-19(12-18(17)26-27-20)25-21(28)23-9-7-15-5-3-2-4-6-15/h2-6,8,10-13H,7,9H2,1H3,(H,26,27)(H2,23,24,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay				J Med Chem 59: 6501-11 (2016) Article DOI: 10.1021/acs.jmedchem.6b00708 BindingDB Entry DOI: 10.7270/Q2J969VW
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50130664 (CHEMBL3634512 | US10329294, Example 149) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1 |r| Show InChI InChI=1S/C17H21ClN8O/c1-25-9-13(15(18)24-25)22-17(27)10-8-20-26-7-6-14(23-16(10)26)21-12-5-3-2-4-11(12)19/h6-9,11-12H,2-5,19H2,1H3,(H,21,23)(H,22,27)/t11-,12+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50130689 (CHEMBL3634506 | US10329294, Example 91) Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(n1)C(F)F |r| Show InChI InChI=1S/C17H20F2N8O/c1-26-9-12(14(25-26)15(18)19)23-17(28)11-8-21-27-6-4-13(24-16(11)27)22-10-3-2-5-20-7-10/h4,6,8-10,15,20H,2-3,5,7H2,1H3,(H,22,24)(H,23,28)/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin)				Bioorg Med Chem Lett 25: 5384-8 (2015) Article DOI: 10.1016/j.bmcl.2015.09.028 BindingDB Entry DOI: 10.7270/Q2WS8W3R
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359570 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES Cc1nc2CN(Cc2[nH]1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359545 (4-{(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES COC1(C)CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C31H28ClF4N3O5/c1-29(44-2)14-38(15-29)26(40)16-6-9-19-23(13-16)39(37-25(19)18-8-7-17(28(42)43)12-22(18)33)27(41)24-20(4-3-5-21(24)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,16H,6,9-11,13-15H2,1-2H3,(H,42,43)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359543 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCC3(CCCO3)C2)c(F)c1 Show InChI InChI=1S/C33H30ClF4N3O5/c34-23-4-1-3-22(32(10-11-32)33(36,37)38)26(23)29(43)41-25-16-18(28(42)40-13-12-31(17-40)9-2-14-46-31)5-8-21(25)27(39-41)20-7-6-19(30(44)45)15-24(20)35/h1,3-4,6-7,15,18H,2,5,8-14,16-17H2,(H,44,45)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359567 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCc3[nH]ncc3C2)c(F)c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359571 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)c...) Show SMILES CN(C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F)c1cnn(C)c1 Show InChI InChI=1S/C31H26ClF4N5O4/c1-39-15-18(14-37-39)40(2)27(42)16-6-9-20-24(13-16)41(38-26(20)19-8-7-17(29(44)45)12-23(19)33)28(43)25-21(4-3-5-22(25)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,14-16H,6,9-11,13H2,1-2H3,(H,44,45)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359548 (4-{(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...) Show SMILES COC1(C)CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F Show InChI InChI=1S/C31H29ClF3N3O5/c1-30(43-2)14-37(15-30)26(39)16-6-9-19-23(13-16)38(36-25(19)18-8-7-17(28(41)42)12-22(18)33)27(40)24-20(4-3-5-21(24)32)31(10-11-31)29(34)35/h3-5,7-8,12,16,29H,6,9-11,13-15H2,1-2H3,(H,41,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359547 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES CN(C)C1CN(CC1(F)F)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C32H29ClF6N4O4/c1-41(2)24-14-42(15-31(24,35)36)27(44)16-6-9-19-23(13-16)43(40-26(19)18-8-7-17(29(46)47)12-22(18)34)28(45)25-20(4-3-5-21(25)33)30(10-11-30)32(37,38)39/h3-5,7-8,12,16,24H,6,9-11,13-15H2,1-2H3,(H,46,47)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359582 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CC3(COC3)C2)c(F)c1 Show InChI InChI=1S/C31H26ClF4N3O5/c32-21-3-1-2-20(30(8-9-30)31(34,35)36)24(21)27(41)39-23-11-16(26(40)38-12-29(13-38)14-44-15-29)4-7-19(23)25(37-39)18-6-5-17(28(42)43)10-22(18)33/h1-3,5-6,10,16H,4,7-9,11-15H2,(H,42,43)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair

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