Compile Data Set for Download or QSAR

Found 1730 hits with Last Name = 'muckelbauer' 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
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50530394 (CHEMBL4561663) Show SMILES NC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O Show InChI InChI=1S/C18H15FN6O2/c19-10-5-6-15(22-8-10)25-16-7-14(12(9-23-16)18(21)27)24-13-4-2-1-3-11(13)17(20)26/h1-9H,(H2,20,26)(H2,21,27)(H2,22,23,24,25)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of TYK2 JH2 (unknown origin) by morrison titration assay				J Med Chem 62: 8953-8972 (2019) Article DOI: 10.1021/acs.jmedchem.9b00443 BindingDB Entry DOI: 10.7270/Q2W95DMQ
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50530394 (CHEMBL4561663) Show SMILES NC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O Show InChI InChI=1S/C18H15FN6O2/c19-10-5-6-15(22-8-10)25-16-7-14(12(9-23-16)18(21)27)24-13-4-2-1-3-11(13)17(20)26/h1-9H,(H2,20,26)(H2,21,27)(H2,22,23,24,25)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of TYK2 JH2 (unknown origin) by morrison titration assay				J Med Chem 62: 8953-8972 (2019) Article DOI: 10.1021/acs.jmedchem.9b00443 BindingDB Entry DOI: 10.7270/Q2W95DMQ
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50519523 (CHEMBL4440718) Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O Show InChI InChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of TYK2 JH2 (unknown origin) by morrison titration assay				J Med Chem 62: 8953-8972 (2019) Article DOI: 10.1021/acs.jmedchem.9b00443 BindingDB Entry DOI: 10.7270/Q2W95DMQ
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50519523 (CHEMBL4440718) Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O Show InChI InChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of TYK2 JH2 (unknown origin) by morrison titration assay				J Med Chem 62: 8953-8972 (2019) Article DOI: 10.1021/acs.jmedchem.9b00443 BindingDB Entry DOI: 10.7270/Q2W95DMQ
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50546246 (CHEMBL4753043 | US11608319, Compound AR-13503) Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GST-tagged ROCK2 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM50546246 (CHEMBL4753043 | US11608319, Compound AR-13503) Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GST-tagged ROCK1 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50530395 (CHEMBL4444178) Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O Show InChI InChI=1S/C17H19N5O4S/c1-18-17(24)15-12(9-14(21-22-15)20-16(23)10-7-8-10)19-11-5-3-4-6-13(11)27(2,25)26/h3-6,9-10H,7-8H2,1-2H3,(H,18,24)(H2,19,20,21,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of TYK2 JH2 (unknown origin) by morrison titration assay				J Med Chem 62: 8953-8972 (2019) Article DOI: 10.1021/acs.jmedchem.9b00443 BindingDB Entry DOI: 10.7270/Q2W95DMQ
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50530395 (CHEMBL4444178) Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O Show InChI InChI=1S/C17H19N5O4S/c1-18-17(24)15-12(9-14(21-22-15)20-16(23)10-7-8-10)19-11-5-3-4-6-13(11)27(2,25)26/h3-6,9-10H,7-8H2,1-2H3,(H,18,24)(H2,19,20,21,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of TYK2 JH2 (unknown origin) by morrison titration assay				J Med Chem 62: 8953-8972 (2019) Article DOI: 10.1021/acs.jmedchem.9b00443 BindingDB Entry DOI: 10.7270/Q2W95DMQ
					More data for this Ligand-Target Pair
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM50546247 (AR-11324 FREE BASE | AR-13324 | Netarsudil | US114...) Show SMILES Cc1ccc(C(=O)OCc2ccc(cc2)[C@@H](CN)C(=O)Nc2ccc3cnccc3c2)c(C)c1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GST-tagged ROCK1 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50546247 (AR-11324 FREE BASE | AR-13324 | Netarsudil | US114...) Show SMILES Cc1ccc(C(=O)OCc2ccc(cc2)[C@@H](CN)C(=O)Nc2ccc3cnccc3c2)c(C)c1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GST-tagged ROCK2 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398864 (CHEMBL2178164) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN2CCC2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H26Cl2N6O3S/c1-14-21(22(32-37-14)16-4-6-17(36-2)7-5-16)24(35)31-25(28)29-12-15-10-18(26)23(19(27)11-15)30-20(34)13-33-8-3-9-33/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,30,34)(H3,28,29,31,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398863 (CHEMBL2178165) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN2CCC2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C26H29ClN6O3S/c1-15-11-17(12-20(27)23(15)30-21(34)14-33-9-4-10-33)13-29-26(28)31-25(35)22-16(2)37-32-24(22)18-5-7-19(36-3)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,30,34)(H3,28,29,31,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398882 (CHEMBL2178180) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C22H21Cl2N5O3S/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398868 (CHEMBL2178195) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CNCc2ccccc2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C29H28Cl2N6O3S/c1-17-25(26(37-41-17)20-8-10-21(40-2)11-9-20)28(39)36-29(32)34-15-19-12-22(30)27(23(31)13-19)35-24(38)16-33-14-18-6-4-3-5-7-18/h3-13,33H,14-16H2,1-2H3,(H,35,38)(H3,32,34,36,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398867 (CHEMBL2178161) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CNCc2ccccc2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C30H31ClN6O3S/c1-18-13-21(14-24(31)27(18)35-25(38)17-33-15-20-7-5-4-6-8-20)16-34-30(32)36-29(39)26-19(2)41-37-28(26)22-9-11-23(40-3)12-10-22/h4-14,33H,15-17H2,1-3H3,(H,35,38)(H3,32,34,36,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398883 (CHEMBL2178179) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C22H21Cl2N5O4/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398866 (CHEMBL2178162) Show SMILES CCNCC(=O)Nc1c(Cl)cc(CN=C(N)NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl |w:13.12| Show InChI InChI=1S/C24H26Cl2N6O3S/c1-4-28-12-19(33)30-22-17(25)9-14(10-18(22)26)11-29-24(27)31-23(34)20-13(2)36-32-21(20)15-5-7-16(35-3)8-6-15/h5-10,28H,4,11-12H2,1-3H3,(H,30,33)(H3,27,29,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398874 (CHEMBL2178189) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)C2CC2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H26ClN5O4/c1-13-10-15(11-19(26)21(13)29-23(32)17-4-5-17)12-28-25(27)30-24(33)20-14(2)35-31-22(20)16-6-8-18(34-3)9-7-16/h6-11,17H,4-5,12H2,1-3H3,(H,29,32)(H3,27,28,30,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398870 (CHEMBL2178193) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C24H26Cl2N6O3S/c1-13-20(21(31-36-13)15-5-7-16(35-4)8-6-15)23(34)30-24(27)28-11-14-9-17(25)22(18(26)10-14)29-19(33)12-32(2)3/h5-10H,11-12H2,1-4H3,(H,29,33)(H3,27,28,30,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398869 (CHEMBL2178194) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H29ClN6O3S/c1-14-10-16(11-19(26)22(14)29-20(33)13-32(3)4)12-28-25(27)30-24(34)21-15(2)36-31-23(21)17-6-8-18(35-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,29,33)(H3,27,28,30,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398881 (CHEMBL2178181) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(C)=O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398865 (CHEMBL2178163) Show SMILES CCNCC(=O)Nc1c(C)cc(CN=C(N)NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl |w:13.12| Show InChI InChI=1S/C25H29ClN6O3S/c1-5-28-13-20(33)30-22-14(2)10-16(11-19(22)26)12-29-25(27)31-24(34)21-15(3)36-32-23(21)17-6-8-18(35-4)9-7-17/h6-11,28H,5,12-13H2,1-4H3,(H,30,33)(H3,27,29,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398876 (CHEMBL2178187) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CS(C)(=O)=O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C23H23Cl2N5O6S/c1-12-19(20(30-36-12)14-4-6-15(35-2)7-5-14)22(32)29-23(26)27-10-13-8-16(24)21(17(25)9-13)28-18(31)11-37(3,33)34/h4-9H,10-11H2,1-3H3,(H,28,31)(H3,26,27,29,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398879 (CHEMBL2178184) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)c2ccccc2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C28H26ClN5O3S/c1-16-13-18(14-22(29)24(16)32-26(35)20-7-5-4-6-8-20)15-31-28(30)33-27(36)23-17(2)38-34-25(23)19-9-11-21(37-3)12-10-19/h4-14H,15H2,1-3H3,(H,32,35)(H3,30,31,33,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398877 (CHEMBL2178186) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CCSC)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H28ClN5O4S/c1-14-11-16(12-19(26)22(14)29-20(32)9-10-36-4)13-28-25(27)30-24(33)21-15(2)35-31-23(21)17-5-7-18(34-3)8-6-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,29,32)(H3,27,28,30,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398884 (CHEMBL2178178) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(N)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C20H19Cl2N5O2S/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398880 (CHEMBL2178183) Show SMILES CCC(=O)Nc1c(C)cc(CN=C(N)NC(=O)c2c(C)onc2-c2ccc(OC)cc2)cc1Cl |w:11.10| Show InChI InChI=1S/C24H26ClN5O4/c1-5-19(31)28-21-13(2)10-15(11-18(21)25)12-27-24(26)29-23(32)20-14(3)34-30-22(20)16-6-8-17(33-4)9-7-16/h6-11H,5,12H2,1-4H3,(H,28,31)(H3,26,27,29,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398872 (CHEMBL2178191) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C24H26Cl2N6O4/c1-13-20(21(31-36-13)15-5-7-16(35-4)8-6-15)23(34)30-24(27)28-11-14-9-17(25)22(18(26)10-14)29-19(33)12-32(2)3/h5-10H,11-12H2,1-4H3,(H,29,33)(H3,27,28,30,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398875 (CHEMBL2178188) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)C2CC2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C24H23Cl2N5O4/c1-12-19(20(31-35-12)14-5-7-16(34-2)8-6-14)23(33)30-24(27)28-11-13-9-17(25)21(18(26)10-13)29-22(32)15-3-4-15/h5-10,15H,3-4,11H2,1-2H3,(H,29,32)(H3,27,28,30,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398871 (CHEMBL2178192) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H29ClN6O4/c1-14-10-16(11-19(26)22(14)29-20(33)13-32(3)4)12-28-25(27)30-24(34)21-15(2)36-31-23(21)17-6-8-18(35-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,29,33)(H3,27,28,30,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398878 (CHEMBL2178185) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CSC)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C23H23Cl2N5O4S/c1-12-19(20(30-34-12)14-4-6-15(33-2)7-5-14)22(32)29-23(26)27-10-13-8-16(24)21(17(25)9-13)28-18(31)11-35-3/h4-9H,10-11H2,1-3H3,(H,28,31)(H3,26,27,29,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398873 (CHEMBL2178190) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)c2ccco2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C26H24ClN5O5/c1-14-11-16(12-19(27)22(14)30-24(33)20-5-4-10-36-20)13-29-26(28)31-25(34)21-15(2)37-32-23(21)17-6-8-18(35-3)9-7-17/h4-12H,13H2,1-3H3,(H,30,33)(H3,28,29,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM322155 (US10183931, SLx-2119 | US10696660, SLx-2119 | US11...) Show SMILES CC(C)NC(=O)COc1cccc(c1)-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1 Show InChI InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	105	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ROCK2 (unknown origin)				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398888 (CHEMBL2178177) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(N)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C20H19Cl2N5O3/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398893 (CHEMBL2178172) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(\C=C\CCO)c1 |w:19.21| Show InChI InChI=1S/C24H25ClN4O4/c1-15-21(22(29-33-15)18-6-8-20(32-2)9-7-18)23(31)28-24(26)27-14-17-11-16(5-3-4-10-30)12-19(25)13-17/h3,5-9,11-13,30H,4,10,14H2,1-2H3,(H3,26,27,28,31)/b5-3+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM14029 ((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...) Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)| Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ROCK1 (unknown origin)				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398891 (CHEMBL2178174) Show SMILES COC\C=C\c1cc(Cl)cc(CN=C(N)NC(=O)c2c(C)onc2-c2ccc(OC)cc2)c1 |w:12.11| Show InChI InChI=1S/C24H25ClN4O4/c1-15-21(22(29-33-15)18-6-8-20(32-3)9-7-18)23(30)28-24(26)27-14-17-11-16(5-4-10-31-2)12-19(25)13-17/h4-9,11-13H,10,14H2,1-3H3,(H3,26,27,28,30)/b5-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398902 (CHEMBL2178202) Show SMILES COc1ccc(cc1)-c1n[nH]c(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(Cl)c1 |w:19.21| Show InChI InChI=1S/C20H19Cl2N5O2/c1-11-17(18(27-26-11)13-3-5-16(29-2)6-4-13)19(28)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H,26,27)(H3,23,24,25,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398898 (CHEMBL2178167) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(Br)c1 |w:19.21| Show InChI InChI=1S/C20H18BrClN4O3/c1-11-17(18(26-29-11)13-3-5-16(28-2)6-4-13)19(27)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H3,23,24,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398897 (CHEMBL2178168) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)cc(C)c1 |w:19.21| Show InChI InChI=1S/C22H24N4O3/c1-13-9-14(2)11-16(10-13)12-24-22(23)25-21(27)19-15(3)29-26-20(19)17-5-7-18(28-4)8-6-17/h5-11H,12H2,1-4H3,(H3,23,24,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398887 (CHEMBL2178182) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NS(C)(=O)=O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C21H21Cl2N5O4S2/c1-11-17(18(27-33-11)13-4-6-14(32-2)7-5-13)20(29)26-21(24)25-10-12-8-15(22)19(16(23)9-12)28-34(3,30)31/h4-9,28H,10H2,1-3H3,(H3,24,25,26,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398885 (CHEMBL2178204) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(Cl)c1 |w:19.21| Show InChI InChI=1S/C20H18Cl2N4O2S/c1-11-17(18(26-29-11)13-3-5-16(28-2)6-4-13)19(27)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H3,23,24,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM14029 ((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...) Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)| Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ROCK2 (unknown origin)				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398894 (CHEMBL2178171) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(C=C)c1 |w:19.21| Show InChI InChI=1S/C22H21ClN4O3/c1-4-14-9-15(11-17(23)10-14)12-25-22(24)26-21(28)19-13(2)30-27-20(19)16-5-7-18(29-3)8-6-16/h4-11H,1,12H2,2-3H3,(H3,24,25,26,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398890 (CHEMBL2178175) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C20H18Cl2N4O4/c1-10-16(17(26-30-10)12-3-5-13(29-2)6-4-12)19(28)25-20(23)24-9-11-7-14(21)18(27)15(22)8-11/h3-8,27H,9H2,1-2H3,(H3,23,24,25,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398900 (CHEMBL2178205) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cccc2ccccc12 |w:19.21| Show InChI InChI=1S/C24H22N4O2S/c1-15-21(22(28-31-15)17-10-12-19(30-2)13-11-17)23(29)27-24(25)26-14-18-8-5-7-16-6-3-4-9-20(16)18/h3-13H,14H2,1-2H3,(H3,25,26,27,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398886 (CHEMBL2178200) Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(Cl)c1 |w:19.21| Show InChI InChI=1S/C20H18Cl2N4O3/c1-11-17(18(26-29-11)13-3-5-16(28-2)6-4-13)19(27)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H3,23,24,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398892 (CHEMBL2178173) Show SMILES CCC\C=C\c1cc(Cl)cc(CN=C(N)NC(=O)c2c(C)onc2-c2ccc(OC)cc2)c1 |w:12.11| Show InChI InChI=1S/C25H27ClN4O3/c1-4-5-6-7-17-12-18(14-20(26)13-17)15-28-25(27)29-24(31)22-16(2)33-30-23(22)19-8-10-21(32-3)11-9-19/h6-14H,4-5,15H2,1-3H3,(H3,27,28,29,31)/b7-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398903 (CHEMBL2178201) Show SMILES COc1ccc(cc1)-c1onc(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(Cl)c1 |w:19.21| Show InChI InChI=1S/C20H18Cl2N4O3/c1-11-17(18(29-26-11)13-3-5-16(28-2)6-4-13)19(27)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H3,23,24,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398899 (CHEMBL2178166) Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1ccc2ccccc2c1 |w:19.21| Show InChI InChI=1S/C24H22N4O2S/c1-15-21(22(28-31-15)18-9-11-20(30-2)12-10-18)23(29)27-24(25)26-14-16-7-8-17-5-3-4-6-19(17)13-16/h3-13H,14H2,1-2H3,(H3,25,26,27,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research Curated by ChEMBL					Assay Description Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells				J Med Chem 55: 9208-23 (2012) Article DOI: 10.1021/jm300931y BindingDB Entry DOI: 10.7270/Q20G3M8M
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 1730 total )  |  Next  |  Last  >>

Jump to: