Compile Data Set for Download or QSAR

Found 341 hits with Last Name = 'fujimoto' and Initial = 'k'   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501808 (CHEMBL4465534) Show SMILES C[C@@]1(N=C(N)SCC11CCS(=O)(=O)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50570460 (CHEMBL4854629) Show SMILES CC#C[C@@]1(N=C(N)OCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-JNJ962 from BACE1 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by scintillation counting a...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501810 (CHEMBL4443968) Show SMILES C[C@@]1(N=C(N)SCC11CCC(F)(F)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C22H23F4N5O2S/c1-20(21(11-34-19(27)31-20)4-6-22(25,26)7-5-21)14-8-13(2-3-15(14)24)30-18(32)16-9-29-17(10-28-16)33-12-23/h2-3,8-10H,4-7,11-12H2,1H3,(H2,27,31)(H,30,32)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501818 (CHEMBL4583340) Show SMILES C[C@@]1(N=C(N)SCC11CCOCC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O3S/c1-20(21(4-6-30-7-5-21)11-32-19(24)28-20)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)31-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50501818 (CHEMBL4583340) Show SMILES C[C@@]1(N=C(N)SCC11CCOCC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O3S/c1-20(21(4-6-30-7-5-21)11-32-19(24)28-20)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)31-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	479	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50570460 (CHEMBL4854629) Show SMILES CC#C[C@@]1(N=C(N)OCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-JNJ962 from BACE2 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by scintillation counting a...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50501808 (CHEMBL4465534) Show SMILES C[C@@]1(N=C(N)SCC11CCS(=O)(=O)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	1.74E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50501810 (CHEMBL4443968) Show SMILES C[C@@]1(N=C(N)SCC11CCC(F)(F)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C22H23F4N5O2S/c1-20(21(11-34-19(27)31-20)4-6-22(25,26)7-5-21)14-8-13(2-3-15(14)24)30-18(32)16-9-29-17(10-28-16)33-12-23/h2-3,8-10H,4-7,11-12H2,1H3,(H2,27,31)(H,30,32)/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157445 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CCCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C34H40Cl2N2O5/c1-7-17-43-29-16-13-23(19-28(29)38(20-21(2)3)33(42)34(4,5)6)25(32(40)41)18-22-11-14-24(15-12-22)37-31(39)30-26(35)9-8-10-27(30)36/h8-16,19,21,25H,7,17-18,20H2,1-6H3,(H,37,39)(H,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157461 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CCc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H37Cl2N3O4/c1-7-21-10-11-22(15-27(21)37(18-19(2)3)31(41)32(4,5)6)24(30(39)40)14-20-8-12-23(13-9-20)36-29(38)28-25(33)16-35-17-26(28)34/h8-13,15-17,19,24H,7,14,18H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157458 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H37Cl2N3O5/c1-7-42-27-13-10-21(15-26(27)37(18-19(2)3)31(41)32(4,5)6)23(30(39)40)14-20-8-11-22(12-9-20)36-29(38)28-24(33)16-35-17-25(28)34/h8-13,15-17,19,23H,7,14,18H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50505569 (CHEMBL4557670) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells expressing human wild type amyloid precursor protein assessed as reduction in amyloidbeta40 production inc...				J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 BindingDB Entry DOI: 10.7270/Q2CJ8HRN
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157446 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C31H32Cl2F3N3O4/c1-17(2)16-39(29(43)30(3,4)5)22-12-19(11-20(13-22)31(34,35)36)23(28(41)42)10-18-6-8-21(9-7-18)38-27(40)26-24(32)14-37-15-25(26)33/h6-9,11-15,17,23H,10,16H2,1-5H3,(H,38,40)(H,41,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157464 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CCCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H39Cl2N3O5/c1-7-14-43-28-13-10-22(16-27(28)38(19-20(2)3)32(42)33(4,5)6)24(31(40)41)15-21-8-11-23(12-9-21)37-30(39)29-25(34)17-36-18-26(29)35/h8-13,16-18,20,24H,7,14-15,19H2,1-6H3,(H,37,39)(H,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.650	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501811 (CHEMBL4535964) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C18H16FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.930	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.930	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157470 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES CC(C)CN(C(=O)C(C)(C)C)c1cc(ccc1OC(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H39Cl2N3O5/c1-19(2)18-38(32(42)33(5,6)7)27-15-22(10-13-28(27)43-20(3)4)24(31(40)41)14-21-8-11-23(12-9-21)37-30(39)29-25(34)16-36-17-26(29)35/h8-13,15-17,19-20,24H,14,18H2,1-7H3,(H,37,39)(H,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501814 (CHEMBL4592239) Show SMILES C[C@@]1(N=C(N)SCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C20H19F4N5O2S/c1-18(19(7-20(23,24)8-19)9-32-17(25)29-18)12-4-11(2-3-13(12)22)28-16(30)14-5-27-15(6-26-14)31-10-21/h2-6H,7-10H2,1H3,(H2,25,29)(H,28,30)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501806 (CHEMBL4473080) Show SMILES C[C@@]1(N=C(N)SC[C@@H]1c1ccccc1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157475 (3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...) Show SMILES COc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C31H35Cl2N3O5/c1-18(2)17-36(30(40)31(3,4)5)25-14-20(9-12-26(25)41-6)22(29(38)39)13-19-7-10-21(11-8-19)35-28(37)27-23(32)15-34-16-24(27)33/h7-12,14-16,18,22H,13,17H2,1-6H3,(H,35,37)(H,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501816 (CHEMBL4568202) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H17F2N5O2S/c1-17(4-5-27-16(20)24-17)11-6-10(2-3-12(11)19)23-15(25)13-7-22-14(8-21-13)26-9-18/h2-3,6-8H,4-5,9H2,1H3,(H2,20,24)(H,23,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM47353 (BDBM143220 | US9029362, 173 | US9687494, 25) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate incubated for 2 hrs by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM47353 (BDBM143220 | US9029362, 173 | US9687494, 25) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501813 (CHEMBL4587362) Show SMILES C[C@@]1(N=C(N)SC[C@@H]1C1CCOCC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C22H25F2N5O3S/c1-22(16(11-33-21(25)29-22)13-4-6-31-7-5-13)15-8-14(2-3-17(15)24)28-20(30)18-9-27-19(10-26-18)32-12-23/h2-3,8-10,13,16H,4-7,11-12H2,1H3,(H2,25,29)(H,28,30)/t16-,22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157447 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES COc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H36Cl2N2O5/c1-19(2)18-36(31(40)32(3,4)5)26-17-21(12-15-27(26)41-6)23(30(38)39)16-20-10-13-22(14-11-20)35-29(37)28-24(33)8-7-9-25(28)34/h7-15,17,19,23H,16,18H2,1-6H3,(H,35,37)(H,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501809 (CHEMBL4463201) Show SMILES C[C@@]1(N=C(N)SC[C@H]1c1ccccc1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501806 (CHEMBL4473080) Show SMILES C[C@@]1(N=C(N)SC[C@@H]1c1ccccc1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157459 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H38Cl2N2O5/c1-7-42-28-16-13-22(18-27(28)37(19-20(2)3)32(41)33(4,5)6)24(31(39)40)17-21-11-14-23(15-12-21)36-30(38)29-25(34)9-8-10-26(29)35/h8-16,18,20,24H,7,17,19H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501811 (CHEMBL4535964) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C18H16FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501813 (CHEMBL4587362) Show SMILES C[C@@]1(N=C(N)SC[C@@H]1C1CCOCC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C22H25F2N5O3S/c1-22(16(11-33-21(25)29-22)13-4-6-31-7-5-13)15-8-14(2-3-17(15)24)28-20(30)18-9-27-19(10-26-18)32-12-23/h2-3,8-10,13,16H,4-7,11-12H2,1H3,(H2,25,29)(H,28,30)/t16-,22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501809 (CHEMBL4463201) Show SMILES C[C@@]1(N=C(N)SC[C@H]1c1ccccc1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157469 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES COCOc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H38Cl2N2O6/c1-20(2)18-37(32(41)33(3,4)5)27-17-22(12-15-28(27)43-19-42-6)24(31(39)40)16-21-10-13-23(14-11-21)36-30(38)29-25(34)8-7-9-26(29)35/h7-15,17,20,24H,16,18-19H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501808 (CHEMBL4465534) Show SMILES C[C@@]1(N=C(N)SCC11CCS(=O)(=O)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501810 (CHEMBL4443968) Show SMILES C[C@@]1(N=C(N)SCC11CCC(F)(F)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C22H23F4N5O2S/c1-20(21(11-34-19(27)31-20)4-6-22(25,26)7-5-21)14-8-13(2-3-15(14)24)30-18(32)16-9-29-17(10-28-16)33-12-23/h2-3,8-10H,4-7,11-12H2,1H3,(H2,27,31)(H,30,32)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501812 (CHEMBL4451133) Show SMILES CO[C@H]1CSC(N)=N[C@]1(C)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C18H19F2N5O3S/c1-18(14(27-2)8-29-17(21)25-18)11-5-10(3-4-12(11)20)24-16(26)13-6-23-15(7-22-13)28-9-19/h3-7,14H,8-9H2,1-2H3,(H2,21,25)(H,24,26)/t14-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Bos taurus)	BDBM50049128 (5-(1-Hydroxy-ethyl)-2-propyl-3-[2'-(2H-tetrazol-5-...) Show SMILES CCCc1nc(C(C)O)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C23H24N6O3/c1-3-6-19-24-20(14(2)30)21(23(31)32)29(19)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)22-25-27-28-26-22/h4-5,7-12,14,30H,3,6,13H2,1-2H3,(H,31,32)(H,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Company, Ltd. Curated by ChEMBL					Assay Description In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex				J Med Chem 39: 323-38 (1996) Article DOI: 10.1021/jm950450f BindingDB Entry DOI: 10.7270/Q28S4P18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501816 (CHEMBL4568202) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H17F2N5O2S/c1-17(4-5-27-16(20)24-17)11-6-10(2-3-12(11)19)23-15(25)13-7-22-14(8-21-13)26-9-18/h2-3,6-8H,4-5,9H2,1H3,(H2,20,24)(H,23,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157466 (3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,...) Show SMILES CCc1ccc(cc1N(CC(C)C)C(=O)C(C)(C)C)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C33H38Cl2N2O4/c1-7-22-13-14-23(18-28(22)37(19-20(2)3)32(41)33(4,5)6)25(31(39)40)17-21-11-15-24(16-12-21)36-30(38)29-26(34)9-8-10-27(29)35/h8-16,18,20,25H,7,17,19H2,1-6H3,(H,36,38)(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Kaken Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) e...				Bioorg Med Chem Lett 15: 217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.09.089 BindingDB Entry DOI: 10.7270/Q27945Z1
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50505569 (CHEMBL4557670) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 incubated for 3 hrs using APP derived peptide as substrate by HTRF assay				J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 BindingDB Entry DOI: 10.7270/Q2CJ8HRN
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Bos taurus)	BDBM50049118 (2-Ethyl-5-(1-hydroxy-1-methyl-ethyl)-3-[2'-(2H-tet...) Show SMILES CCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O Show InChI InChI=1S/C23H24N6O3/c1-4-18-24-20(23(2,3)32)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-7-5-6-8-17(16)21-25-27-28-26-21/h5-12,32H,4,13H2,1-3H3,(H,30,31)(H,25,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Company, Ltd. Curated by ChEMBL					Assay Description In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex				J Med Chem 39: 323-38 (1996) Article DOI: 10.1021/jm950450f BindingDB Entry DOI: 10.7270/Q28S4P18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501819 (CHEMBL4561732) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CCSC(N)=N1 |r,c:26| Show InChI InChI=1S/C17H18FN5O2S/c1-17(5-6-26-16(19)23-17)11-7-10(3-4-12(11)18)22-15(24)13-8-21-14(25-2)9-20-13/h3-4,7-9H,5-6H2,1-2H3,(H2,19,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501814 (CHEMBL4592239) Show SMILES C[C@@]1(N=C(N)SCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C20H19F4N5O2S/c1-18(19(7-20(23,24)8-19)9-32-17(25)29-18)12-4-11(2-3-13(12)22)28-16(30)14-5-27-15(6-26-14)31-10-21/h2-6H,7-10H2,1H3,(H2,25,29)(H,28,30)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501818 (CHEMBL4583340) Show SMILES C[C@@]1(N=C(N)SCC11CCOCC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O3S/c1-20(21(4-6-30-7-5-21)11-32-19(24)28-20)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)31-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Bos taurus)	BDBM50049123 (5-Hydroxymethyl-2-propyl-3-[2'-(2H-tetrazol-5-yl)-...) Show SMILES CCCc1nc(CO)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C22H22N6O3/c1-2-5-19-23-18(13-29)20(22(30)31)28(19)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-24-26-27-25-21/h3-4,6-11,29H,2,5,12-13H2,1H3,(H,30,31)(H,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Company, Ltd. Curated by ChEMBL					Assay Description In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex				J Med Chem 39: 323-38 (1996) Article DOI: 10.1021/jm950450f BindingDB Entry DOI: 10.7270/Q28S4P18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50570460 (CHEMBL4854629) Show SMILES CC#C[C@@]1(N=C(N)OCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing wild type APP assessed as reduction in amyloid beta 42 level incubated for 18 hrs by AlphaLISA A...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Beta-secretase 2 (Mus musculus (Mouse))	BDBM50570460 (CHEMBL4854629) Show SMILES CC#C[C@@]1(N=C(N)OCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE2 in mouse MIN6 cells expressing wild type TMEM27 assessed as reduction in TMEM27 secretion by MSD electrochemiluminescence assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01858 BindingDB Entry DOI: 10.7270/Q2GH9NQT
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50505569 (CHEMBL4557670) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin) by HTRF assay				J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 BindingDB Entry DOI: 10.7270/Q2CJ8HRN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501817 (CHEMBL4536643) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C18H17F4N5O2S/c1-17(4-5-30-16(23)27-17)11-6-10(2-3-12(11)19)26-15(28)13-7-25-14(8-24-13)29-9-18(20,21)22/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501807 (CHEMBL4563915) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F |r,c:6| Show InChI InChI=1S/C17H16F3N5OS/c1-17(4-5-27-16(21)25-17)10-6-9(2-3-11(10)18)24-15(26)13-8-22-12(7-23-13)14(19)20/h2-3,6-8,14H,4-5H2,1H3,(H2,21,25)(H,24,26)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309 BindingDB Entry DOI: 10.7270/Q22J6G35
					More data for this Ligand-Target Pair

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