Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50034333   

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))	BDBM50360722 (CHEMBL1934294) Show SMILES Brc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)c1 |r| Show InChI InChI=1S/C31H39BrN2O/c32-26-13-14-27-25(18-26)12-7-16-31(27)21-33-20-28(31)30(35)34-17-15-24(22-8-3-1-4-9-22)19-29(34)23-10-5-2-6-11-23/h1,3-4,8-9,13-14,18,23-24,28-29,33H,2,5-7,10-12,15-17,19-21H2/t24-,28+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50360723 (CHEMBL1934295) Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE2				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360723 (CHEMBL1934295) Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360724 (CHEMBL1934296) Show SMILES Cc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C31H41N3O/c1-22-14-15-26-28(33-22)13-8-17-31(26)21-32-20-27(31)30(35)34-18-16-25(23-9-4-2-5-10-23)19-29(34)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,24-25,27,29,32H,3,6-8,11-13,16-21H2,1H3/t25-,27+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360721 (CHEMBL1934293) Show SMILES Brc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2c2ccccc2)c2ccccc2)c1 |r| Show InChI InChI=1S/C31H33BrN2O/c32-26-13-14-27-25(18-26)12-7-16-31(27)21-33-20-28(31)30(35)34-17-15-24(22-8-3-1-4-9-22)19-29(34)23-10-5-2-6-11-23/h1-6,8-11,13-14,18,24,28-29,33H,7,12,15-17,19-21H2/t24-,28+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360724 (CHEMBL1934296) Show SMILES Cc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C31H41N3O/c1-22-14-15-26-28(33-22)13-8-17-31(26)21-32-20-27(31)30(35)34-18-16-25(23-9-4-2-5-10-23)19-29(34)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,24-25,27,29,32H,3,6-8,11-13,16-21H2,1H3/t25-,27+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360720 (CHEMBL1934292) Show SMILES O=C([C@@H]1CNC[C@]11CCCc2ccccc12)N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C31H34N2O/c34-30(28-21-32-22-31(28)18-9-15-24-12-7-8-16-27(24)31)33-19-17-26(23-10-3-1-4-11-23)20-29(33)25-13-5-2-6-14-25/h1-8,10-14,16,26,28-29,32H,9,15,17-22H2/t26-,28+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360723 (CHEMBL1934295) Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360717 (CHEMBL1934289) Show SMILES Brc1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C28H29BrN2O/c29-26-14-8-7-13-23(26)24-18-30-19-25(24)28(32)31-16-15-22(20-9-3-1-4-10-20)17-27(31)21-11-5-2-6-12-21/h1-14,22,24-25,27,30H,15-19H2/t22-,24+,25-,27+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360722 (CHEMBL1934294) Show SMILES Brc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)c1 |r| Show InChI InChI=1S/C31H39BrN2O/c32-26-13-14-27-25(18-26)12-7-16-31(27)21-33-20-28(31)30(35)34-17-15-24(22-8-3-1-4-9-22)19-29(34)23-10-5-2-6-11-23/h1,3-4,8-9,13-14,18,23-24,28-29,33H,2,5-7,10-12,15-17,19-21H2/t24-,28+,29+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360719 (CHEMBL1934291) Show SMILES O=C([C@@H]1CNC[C@]11CCCc2ccccc12)N1CCC(CC1)c1ccccc1 |r| Show InChI InChI=1S/C25H30N2O/c28-24(27-15-12-20(13-16-27)19-7-2-1-3-8-19)23-17-26-18-25(23)14-6-10-21-9-4-5-11-22(21)25/h1-5,7-9,11,20,23,26H,6,10,12-18H2/t23-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360714 (CHEMBL1934286) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CCOC[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C28H30N2O4S/c1-35(32,33)22-13-11-20(12-14-22)23-9-5-6-10-24(23)25-17-29-18-26(25)28(31)30-15-16-34-19-27(30)21-7-3-2-4-8-21/h2-14,25-27,29H,15-19H2,1H3/t25-,26+,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50360723 (CHEMBL1934295) Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Cat D				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360716 (CHEMBL1934288) Show SMILES Brc1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CCC(CC1)c1ccccc1 |r| Show InChI InChI=1S/C22H25BrN2O/c23-21-9-5-4-8-18(21)19-14-24-15-20(19)22(26)25-12-10-17(11-13-25)16-6-2-1-3-7-16/h1-9,17,19-20,24H,10-15H2/t19-,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360718 (CHEMBL1934290) Show SMILES O=C([C@@H]1CNC[C@H]1c1ccccc1)N1CCC(CC1)c1ccccc1 |r| Show InChI InChI=1S/C22H26N2O/c25-22(21-16-23-15-20(21)19-9-5-2-6-10-19)24-13-11-18(12-14-24)17-7-3-1-4-8-17/h1-10,18,20-21,23H,11-16H2/t20-,21+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360713 (CHEMBL1934285) Show SMILES Brc1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CCOC[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C21H23BrN2O2/c22-19-9-5-4-8-16(19)17-12-23-13-18(17)21(25)24-10-11-26-14-20(24)15-6-2-1-3-7-15/h1-9,17-18,20,23H,10-14H2/t17-,18+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360715 (CHEMBL1934287) Show SMILES Brc1ccccc1[C@@H]1CNC[C@H]1C(=O)N1CCCCC1c1ccccc1 |r| Show InChI InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/t18-,19+,21?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50360723 (CHEMBL1934295) Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CC[C@H](C[C@H]2C2CCCCC2)c2ccccc2)n1 |r| Show InChI InChI=1S/C30H38ClN3O/c31-28-14-13-24-26(33-28)12-7-16-30(24)20-32-19-25(30)29(35)34-17-15-23(21-8-3-1-4-9-21)18-27(34)22-10-5-2-6-11-22/h1,3-4,8-9,13-14,22-23,25,27,32H,2,5-7,10-12,15-20H2/t23-,25+,27+,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.06E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of renin				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50360712 (CHEMBL1934284) Show SMILES O=C([C@@H]1CNC[C@H]1c1ccccc1)N1CCOC[C@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C22H26N2O2/c25-22(21-15-23-14-20(21)18-9-5-2-6-10-18)24-11-12-26-16-19(24)13-17-7-3-1-4-8-17/h1-10,19-21,23H,11-16H2/t19-,20+,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in cell-free system				Bioorg Med Chem Lett 22: 240-4 (2011) Article DOI: 10.1016/j.bmcl.2011.11.024 BindingDB Entry DOI: 10.7270/Q2QR4XJK
					More data for this Ligand-Target Pair