Compile Data Set for Download or QSAR

Found 340 hits with Last Name = 'gregro' and Initial = 'ar'   

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))	BDBM16679 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES C[C@H]1C[C@@H]1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CCC(F)(F)F |r| Show InChI InChI=1S/C25H34F3N5O3S/c1-16-11-19(16)15-30-22-13-18(14-23(32-22)33(2)37(3,35)36)24(34)31-21(12-17-7-5-4-6-8-17)20(29)9-10-25(26,27)28/h4-8,13-14,16,19-21H,9-12,15,29H2,1-3H3,(H,30,32)(H,31,34)/t16-,19+,20-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216173 (CHEMBL230245 | N-[(1S,2R)-2-amino-1-benzyl-3-fluor...) Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(NC[C@H]2C[C@@H]2C)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CF Show InChI InChI=1S/C25H36FN5O3S/c1-16(2)35(33,34)31(4)24-13-19(12-23(30-24)28-15-20-10-17(20)3)25(32)29-22(21(27)14-26)11-18-8-6-5-7-9-18/h5-9,12-13,16-17,20-22H,10-11,14-15,27H2,1-4H3,(H,28,30)(H,29,32)/t17-,20+,21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16688 (N-[(2S,3R)-3-amino-4-methoxy-1-phenylbutan-2-yl]-2...) Show SMILES COCCN(C[C@H]1C[C@@H]1C)c1cc(cc(n1)N(C)S(=O)(=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)COC |r| Show InChI InChI=1S/C29H45N5O5S/c1-20(2)40(36,37)33(4)27-16-23(17-28(32-27)34(12-13-38-5)18-24-14-21(24)3)29(35)31-26(25(30)19-39-6)15-22-10-8-7-9-11-22/h7-11,16-17,20-21,24-26H,12-15,18-19,30H2,1-6H3,(H,31,35)/t21-,24+,25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16676 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES CCCC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C26H37F2N5O3S/c1-5-6-7-22(29)23(11-17-9-20(27)14-21(28)10-17)31-26(34)18-12-24(30-15-19-8-16(19)2)32-25(13-18)33(3)37(4,35)36/h9-10,12-14,16,19,22-23H,5-8,11,15,29H2,1-4H3,(H,30,32)(H,31,34)/t16-,19+,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16409 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C31H37FN4O5S/c1-20(22-9-11-25(32)12-10-22)34-30(38)23-16-24(18-27(17-23)36(2)42(3,40)41)31(39)35-28(15-21-7-5-4-6-8-21)29(37)19-33-26-13-14-26/h4-12,16-18,20,26,28-29,33,37H,13-15,19H2,1-3H3,(H,34,38)(H,35,39)/t20-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16680 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/t16-,19+,20-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216175 (CHEMBL425828 | N-[(1S,2R)-2-amino-1-benzyl-3-metho...) Show SMILES COC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C Show InChI InChI=1S/C25H35F2N5O4S/c1-15-6-18(15)13-31(2)23-10-17(11-24(30-23)32(3)37(5,34)35)25(33)29-22(21(28)14-36-4)9-16-7-19(26)12-20(27)8-16/h7-8,10-12,15,18,21-22H,6,9,13-14,28H2,1-5H3,(H,29,33)/t15-,18+,21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16685 (N-[(2S,3R)-3-amino-4-methoxy-1-phenylbutan-2-yl]-2...) Show SMILES COC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C |r| Show InChI InChI=1S/C25H37N5O4S/c1-17-11-20(17)15-29(2)23-13-19(14-24(28-23)30(3)35(5,32)33)25(31)27-22(21(26)16-34-4)12-18-9-7-6-8-10-18/h6-10,13-14,17,20-22H,11-12,15-16,26H2,1-5H3,(H,27,31)/t17-,20+,21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16675 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES CCCC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C26H36F2N4O4S/c1-5-6-7-23(33)22(11-17-9-20(27)14-21(28)10-17)30-26(34)18-12-24(29-15-19-8-16(19)2)31-25(13-18)32(3)37(4,35)36/h9-10,12-14,16,19,22-23,33H,5-8,11,15H2,1-4H3,(H,29,31)(H,30,34)/t16-,19+,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16414 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(=O)(=O)N(C)C)c1ccccc1 |r| Show InChI InChI=1S/C32H41N5O5S/c1-22(24-13-9-6-10-14-24)34-31(39)25-18-26(20-28(19-25)37(4)43(41,42)36(2)3)32(40)35-29(17-23-11-7-5-8-12-23)30(38)21-33-27-15-16-27/h5-14,18-20,22,27,29-30,33,38H,15-17,21H2,1-4H3,(H,34,39)(H,35,40)/t22-,29+,30-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216179 (CHEMBL395084 | N-[(1S)-1-benzyl-2-hydroxyethyl]-2-...) Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(NC[C@H]2C[C@@H]2C)n1)C(=O)N[C@H](CO)Cc1cc(F)cc(F)c1 Show InChI InChI=1S/C24H32F2N4O4S/c1-14(2)35(33,34)30(4)23-10-17(9-22(29-23)27-12-18-5-15(18)3)24(32)28-21(13-31)8-16-6-19(25)11-20(26)7-16/h6-7,9-11,14-15,18,21,31H,5,8,12-13H2,1-4H3,(H,27,29)(H,28,32)/t15-,18+,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16412 (1-N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-pheny...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)C)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C32H41FN4O5S/c1-21(23-12-14-26(33)15-13-23)35-30(39)24-17-25(19-27(18-24)37(5)43(6,41)42)31(40)36-28(16-22-10-8-7-9-11-22)29(38)20-34-32(2,3)4/h7-15,17-19,21,28-29,34,38H,16,20H2,1-6H3,(H,35,39)(H,36,40)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16411 (1-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbuta...) Show SMILES CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C30H37FN4O5S/c1-5-32-19-28(36)27(15-21-9-7-6-8-10-21)34-30(38)24-16-23(17-26(18-24)35(3)41(4,39)40)29(37)33-20(2)22-11-13-25(31)14-12-22/h6-14,16-18,20,27-28,32,36H,5,15,19H2,1-4H3,(H,33,37)(H,34,38)/t20-,27+,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216174 (CHEMBL230355 | N-[(1S,2R)-2-amino-1-benzyl-3-fluor...) Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(n1)N(C)C[C@H]1C[C@@H]1C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](N)CF Show InChI InChI=1S/C26H36F3N5O3S/c1-15(2)38(36,37)34(5)25-11-18(10-24(32-25)33(4)14-19-6-16(19)3)26(35)31-23(22(30)13-27)9-17-7-20(28)12-21(29)8-17/h7-8,10-12,15-16,19,22-23H,6,9,13-14,30H2,1-5H3,(H,31,35)/t16-,19+,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16678 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C26H39N5O3S/c1-5-6-12-22(27)23(14-19-10-8-7-9-11-19)29-26(32)20-15-24(28-17-21-13-18(21)2)30-25(16-20)31(3)35(4,33)34/h7-11,15-16,18,21-23H,5-6,12-14,17,27H2,1-4H3,(H,28,30)(H,29,32)/t18-,21+,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16410 (1-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H33FN4O5S/c1-18(20-9-11-23(29)12-10-20)31-27(35)21-14-22(16-24(15-21)33(2)39(3,37)38)28(36)32-25(26(34)17-30)13-19-7-5-4-6-8-19/h4-12,14-16,18,25-26,34H,13,17,30H2,1-3H3,(H,31,35)(H,32,36)/t18-,25+,26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16686 (N-[(2S,3R)-3-amino-4-methoxy-1-phenylbutan-2-yl]-2...) Show SMILES COC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(=O)(=O)C(C)C)N(C)C[C@H]1C[C@@H]1C |r| Show InChI InChI=1S/C27H41N5O4S/c1-18(2)37(34,35)32(5)26-15-21(14-25(30-26)31(4)16-22-12-19(22)3)27(33)29-24(23(28)17-36-6)13-20-10-8-7-9-11-20/h7-11,14-15,18-19,22-24H,12-13,16-17,28H2,1-6H3,(H,29,33)/t19-,22+,23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16687 (N-[(2S,3R)-3-amino-4-ethoxy-1-phenylbutan-2-yl]-2-...) Show SMILES CCOC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(=O)(=O)C(C)C)N(C)C[C@H]1C[C@@H]1C |r| Show InChI InChI=1S/C28H43N5O4S/c1-7-37-18-24(29)25(14-21-11-9-8-10-12-21)30-28(34)22-15-26(32(5)17-23-13-20(23)4)31-27(16-22)33(6)38(35,36)19(2)3/h8-12,15-16,19-20,23-25H,7,13-14,17-18,29H2,1-6H3,(H,30,34)/t20-,23+,24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16682 (N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl(...) Show SMILES CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C |r| Show InChI InChI=1S/C27H41N5O3S/c1-6-7-13-23(28)24(15-20-11-9-8-10-12-20)29-27(33)21-16-25(31(3)18-22-14-19(22)2)30-26(17-21)32(4)36(5,34)35/h8-12,16-17,19,22-24H,6-7,13-15,18,28H2,1-5H3,(H,29,33)/t19-,22+,23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16681 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES C[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H31N5O3S2/c1-13-7-17(13)11-23-19-9-16(10-20(25-19)26(3)31(4,28)29)21(27)24-18(14(2)22)8-15-5-6-30-12-15/h5-6,9-10,12-14,17-18H,7-8,11,22H2,1-4H3,(H,23,25)(H,24,27)/t13-,14-,17+,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16677 (Mixture of trans methyl(cyclopropylmethyl)diastere...) Show SMILES C[C@H]1C[C@@H]1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@H](CN)Cc1ccccc1 |r| Show InChI InChI=1S/C22H31N5O3S/c1-15-9-18(15)14-24-20-11-17(12-21(26-20)27(2)31(3,29)30)22(28)25-19(13-23)10-16-7-5-4-6-8-16/h4-8,11-12,15,18-19H,9-10,13-14,23H2,1-3H3,(H,24,26)(H,25,28)/t15-,18+,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216176 (CHEMBL230250 | N-[(1S)-2-amino-1-benzylethyl]-2-{t...) Show SMILES CC1CC1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@H](CN)Cc1cc(F)cc(F)c1 |w:3.4,1.0| Show InChI InChI=1S/C22H29F2N5O3S/c1-13-4-16(13)12-26-20-8-15(9-21(28-20)29(2)33(3,31)32)22(30)27-19(11-25)7-14-5-17(23)10-18(24)6-14/h5-6,8-10,13,16,19H,4,7,11-12,25H2,1-3H3,(H,26,28)(H,27,30)/t13?,16?,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16683 (N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl(...) Show SMILES CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(CCC)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C |r| Show InChI InChI=1S/C29H45N5O3S/c1-6-8-14-25(30)26(17-22-12-10-9-11-13-22)31-29(35)23-18-27(33(4)20-24-16-21(24)3)32-28(19-23)34(15-7-2)38(5,36)37/h9-13,18-19,21,24-26H,6-8,14-17,20,30H2,1-5H3,(H,31,35)/t21-,24+,25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16413 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)C(=O)N[C@H](C)c1ccccc1 |r| Show InChI InChI=1S/C33H42N4O5S/c1-22(2)43(41,42)37(4)29-19-26(32(39)35-23(3)25-13-9-6-10-14-25)18-27(20-29)33(40)36-30(17-24-11-7-5-8-12-24)31(38)21-34-28-15-16-28/h5-14,18-20,22-23,28,30-31,34,38H,15-17,21H2,1-4H3,(H,35,39)(H,36,40)/t23-,30+,31-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216173 (CHEMBL230245 | N-[(1S,2R)-2-amino-1-benzyl-3-fluor...) Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(NC[C@H]2C[C@@H]2C)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CF Show InChI InChI=1S/C25H36FN5O3S/c1-16(2)35(33,34)31(4)24-13-19(12-23(30-24)28-15-20-10-17(20)3)25(32)29-22(21(27)14-26)11-18-8-6-5-7-9-18/h5-9,12-13,16-17,20-22H,10-11,14-15,27H2,1-4H3,(H,28,30)(H,29,32)/t17-,20+,21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16408 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C30H35FN4O5S/c1-19(21-8-10-24(31)11-9-21)33-29(37)22-15-23(17-26(16-22)35-41(2,39)40)30(38)34-27(14-20-6-4-3-5-7-20)28(36)18-32-25-12-13-25/h3-11,15-17,19,25,27-28,32,35-36H,12-14,18H2,1-2H3,(H,33,37)(H,34,38)/t19-,27+,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16684 (N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl({...) Show SMILES CCCN(c1cc(cc(n1)N(C)C[C@H]1C[C@@H]1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](C)N)S(C)(=O)=O |r| Show InChI InChI=1S/C26H39N5O3S/c1-6-12-31(35(5,33)34)25-16-21(15-24(29-25)30(4)17-22-13-18(22)2)26(32)28-23(19(3)27)14-20-10-8-7-9-11-20/h7-11,15-16,18-19,22-23H,6,12-14,17,27H2,1-5H3,(H,28,32)/t18-,19-,22+,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM16409 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C31H37FN4O5S/c1-20(22-9-11-25(32)12-10-22)34-30(38)23-16-24(18-27(17-23)36(2)42(3,40)41)31(39)35-28(15-21-7-5-4-6-8-21)29(37)19-33-26-13-14-26/h4-12,16-18,20,26,28-29,33,37H,13-15,19H2,1-3H3,(H,34,38)(H,35,39)/t20-,28+,29-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16674 (N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxypropan-2-y...) Show SMILES C[C@H]1C[C@@H]1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@H](CO)Cc1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C22H28F2N4O4S/c1-13-4-16(13)11-25-20-8-15(9-21(27-20)28(2)33(3,31)32)22(30)26-19(12-29)7-14-5-17(23)10-18(24)6-14/h5-6,8-10,13,16,19,29H,4,7,11-12H2,1-3H3,(H,25,27)(H,26,30)/t13-,16+,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	37
Merck Research Laboratories					Assay Description HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...				Bioorg Med Chem Lett 17: 1788-92 (2007) Article DOI: 10.1016/j.bmcl.2006.12.051 BindingDB Entry DOI: 10.7270/Q2CF9NCQ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM16414 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(=O)(=O)N(C)C)c1ccccc1 |r| Show InChI InChI=1S/C32H41N5O5S/c1-22(24-13-9-6-10-14-24)34-31(39)25-18-26(20-28(19-25)37(4)43(41,42)36(2)3)32(40)35-29(17-23-11-7-5-8-12-23)30(38)21-33-27-15-16-27/h5-14,18-20,22,27,29-30,33,38H,15-17,21H2,1-4H3,(H,34,39)(H,35,40)/t22-,29+,30-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16712 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C40H39N3O4/c1-27(30-16-8-4-9-17-30)42-39(46)32-23-31(36-21-13-12-20-35(36)28(2)44)24-33(25-32)40(47)43-37(22-29-14-6-3-7-15-29)38(45)26-41-34-18-10-5-11-19-34/h3-21,23-25,27,37-38,41,45H,22,26H2,1-2H3,(H,42,46)(H,43,47)/t27-,37+,38-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16713 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C42H43N3O4/c1-28(32-17-9-5-10-18-32)43-27-40(47)39(23-31-15-7-4-8-16-31)45-42(49)36-25-34(38-22-14-13-21-37(38)30(3)46)24-35(26-36)41(48)44-29(2)33-19-11-6-12-20-33/h4-22,24-26,28-29,39-40,43,47H,23,27H2,1-3H3,(H,44,48)(H,45,49)/t28-,29+,39-,40+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16711 (1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbut...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C41H41N3O4/c1-28(32-18-10-5-11-19-32)43-40(47)34-23-33(37-21-13-12-20-36(37)29(2)45)24-35(25-34)41(48)44-38(22-30-14-6-3-7-15-30)39(46)27-42-26-31-16-8-4-9-17-31/h3-21,23-25,28,38-39,42,46H,22,26-27H2,1-2H3,(H,43,47)(H,44,48)/t28-,38+,39-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM368552 (N-(1H-pyrazolo[4,3-b] pyridin- 3-yl)isoquinolin-6-...) Show SMILES N(c1n[nH]c2cccnc12)c1ccc2cnccc2c1 Show InChI InChI=1S/C15H11N5/c1-2-13-14(17-6-1)15(20-19-13)18-12-4-3-11-9-16-7-5-10(11)8-12/h1-9H,(H2,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human urine urokinase using L-PyroGlu-Gly-Arg-pNA.HCl substrate at 5 uM				Citation and Details Article DOI: 10.1016/j.bmcl.2018.10.050 BindingDB Entry DOI: 10.7270/Q2MG7T2H
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216175 (CHEMBL425828 | N-[(1S,2R)-2-amino-1-benzyl-3-metho...) Show SMILES COC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C Show InChI InChI=1S/C25H35F2N5O4S/c1-15-6-18(15)13-31(2)23-10-17(11-24(30-23)32(3)37(5,34)35)25(33)29-22(21(28)14-36-4)9-16-7-19(26)12-20(27)8-16/h7-8,10-12,15,18,21-22H,6,9,13-14,28H2,1-5H3,(H,29,33)/t15-,18+,21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	173	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM16408 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C30H35FN4O5S/c1-19(21-8-10-24(31)11-9-21)33-29(37)22-15-23(17-26(16-22)35-41(2,39)40)30(38)34-27(14-20-6-4-3-5-7-20)28(36)18-32-25-12-13-25/h3-11,15-17,19,25,27-28,32,35-36H,12-14,18H2,1-2H3,(H,33,37)(H,34,38)/t19-,27+,28-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16706 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC=C)c1ccccc1 |r| Show InChI InChI=1S/C37H39N3O4/c1-4-19-38-24-35(42)34(20-27-13-7-5-8-14-27)40-37(44)31-22-29(33-18-12-11-17-32(33)26(3)41)21-30(23-31)36(43)39-25(2)28-15-9-6-10-16-28/h4-18,21-23,25,34-35,38,42H,1,19-20,24H2,2-3H3,(H,39,43)(H,40,44)/t25-,34+,35-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	223	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM16411 (1-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbuta...) Show SMILES CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O |r| Show InChI InChI=1S/C30H37FN4O5S/c1-5-32-19-28(36)27(15-21-9-7-6-8-10-21)34-30(38)24-16-23(17-26(18-24)35(3)41(4,39)40)29(37)33-20(2)22-11-13-25(31)14-12-22/h6-14,16-18,20,27-28,32,36H,5,15,19H2,1-4H3,(H,33,37)(H,34,38)/t20-,27+,28-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216176 (CHEMBL230250 | N-[(1S)-2-amino-1-benzylethyl]-2-{t...) Show SMILES CC1CC1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@H](CN)Cc1cc(F)cc(F)c1 |w:3.4,1.0| Show InChI InChI=1S/C22H29F2N5O3S/c1-13-4-16(13)12-26-20-8-15(9-21(28-20)29(2)33(3,31)32)22(30)27-19(11-25)7-14-5-17(23)10-18(24)6-14/h5-6,8-10,13,16,19H,4,7,11-12,25H2,1-3H3,(H,26,28)(H,27,30)/t13?,16?,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM368526 (1-(difluoromethyl)-N- (1H-pyrazolo [4,3-b]pyridin-...) Show SMILES FC(F)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12 Show InChI InChI=1S/C16H11F2N5/c17-15(18)13-11-4-3-10(8-9(11)5-7-20-13)21-16-14-12(22-23-16)2-1-6-19-14/h1-8,15H,(H2,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human urine urokinase using L-PyroGlu-Gly-Arg-pNA.HCl substrate at 5 uM				Citation and Details Article DOI: 10.1016/j.bmcl.2018.10.050 BindingDB Entry DOI: 10.7270/Q2MG7T2H
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16708 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1 |r| Show InChI InChI=1S/C37H39N3O4/c1-24(27-13-7-4-8-14-27)39-36(43)29-20-28(33-16-10-9-15-32(33)25(2)41)21-30(22-29)37(44)40-34(19-26-11-5-3-6-12-26)35(42)23-38-31-17-18-31/h3-16,20-22,24,31,34-35,38,42H,17-19,23H2,1-2H3,(H,39,43)(H,40,44)/t24-,34+,35-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	317	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16714 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C42H43N3O4/c1-28(32-17-9-5-10-18-32)43-27-40(47)39(23-31-15-7-4-8-16-31)45-42(49)36-25-34(38-22-14-13-21-37(38)30(3)46)24-35(26-36)41(48)44-29(2)33-19-11-6-12-20-33/h4-22,24-26,28-29,39-40,43,47H,23,27H2,1-3H3,(H,44,48)(H,45,49)/t28-,29-,39+,40-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	348	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50216178 (CHEMBL394850 | N-[(1S)-1-benzyl-2-hydroxyethyl]-2-...) Show SMILES CCCN(CC1CC1)c1cc(cc(n1)N(C)S(=O)(=O)C(C)C)C(=O)N[C@H](CO)Cc1cc(F)cc(F)c1 Show InChI InChI=1S/C26H36F2N4O4S/c1-5-8-32(15-18-6-7-18)25-13-20(12-24(30-25)31(4)37(35,36)17(2)3)26(34)29-23(16-33)11-19-9-21(27)14-22(28)10-19/h9-10,12-14,17-18,23,33H,5-8,11,15-16H2,1-4H3,(H,29,34)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 by ECL assay				J Med Chem 50: 3431-3 (2007) Article DOI: 10.1021/jm070272d BindingDB Entry DOI: 10.7270/Q2BC3Z7C
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM16413 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)C(=O)N[C@H](C)c1ccccc1 |r| Show InChI InChI=1S/C33H42N4O5S/c1-22(2)43(41,42)37(4)29-19-26(32(39)35-23(3)25-13-9-6-10-14-25)18-27(20-29)33(40)36-30(17-24-11-7-5-8-12-24)31(38)21-34-28-15-16-28/h5-14,18-20,22-23,28,30-31,34,38H,15-17,21H2,1-4H3,(H,35,39)(H,36,40)/t23-,30+,31-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16709 (1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydrox...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CC1)c1ccccc1 |r| Show InChI InChI=1S/C38H41N3O4/c1-25(29-13-7-4-8-14-29)40-37(44)31-20-30(34-16-10-9-15-33(34)26(2)42)21-32(22-31)38(45)41-35(19-27-11-5-3-6-12-27)36(43)24-39-23-28-17-18-28/h3-16,20-22,25,28,35-36,39,43H,17-19,23-24H2,1-2H3,(H,40,44)(H,41,45)/t25-,35+,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	418	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM368552 (N-(1H-pyrazolo[4,3-b] pyridin- 3-yl)isoquinolin-6-...) Show SMILES N(c1n[nH]c2cccnc12)c1ccc2cnccc2c1 Show InChI InChI=1S/C15H11N5/c1-2-13-14(17-6-1)15(20-19-13)18-12-4-3-11-9-16-7-5-10(11)8-12/h1-9H,(H2,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human urine urokinase using L-PyroGlu-Gly-Arg-pNA.HCl substrate at 5 uM				Citation and Details Article DOI: 10.1016/j.bmcl.2018.10.050 BindingDB Entry DOI: 10.7270/Q2MG7T2H
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM16410 (1-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H33FN4O5S/c1-18(20-9-11-23(29)12-10-20)31-27(35)21-14-22(16-24(15-21)33(2)39(3,37)38)28(36)32-25(26(34)17-30)13-19-7-5-4-6-8-19/h4-12,14-16,18,25-26,34H,13,17,30H2,1-3H3,(H,31,35)(H,32,36)/t18-,25+,26-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	443	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				J Med Chem 47: 6447-50 (2004) Article DOI: 10.1021/jm049379g BindingDB Entry DOI: 10.7270/Q2XD0ZXT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16707 (5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...) Show SMILES CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@H](C)c1ccccc1 |r| Show InChI InChI=1S/C37H41N3O4/c1-24(2)38-23-35(42)34(19-27-13-7-5-8-14-27)40-37(44)31-21-29(33-18-12-11-17-32(33)26(4)41)20-30(22-31)36(43)39-25(3)28-15-9-6-10-16-28/h5-18,20-22,24-25,34-35,38,42H,19,23H2,1-4H3,(H,39,43)(H,40,44)/t25-,34+,35-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	674	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...				Bioorg Med Chem Lett 17: 823-7 (2007) Article DOI: 10.1016/j.bmcl.2006.10.051 BindingDB Entry DOI: 10.7270/Q2057D56
					More data for this Ligand-Target Pair

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