Compile Data Set for Download or QSAR

Found 42 hits Enz. Inhib. hit(s) with all data for entry = 50031471   

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))	BDBM50313895 (3-(5-(2-amino-1-phenylpropan-2-yl)furan-2-yl)-N-((...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccc(o1)C(C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C30H32FN3O4S/c1-20(22-10-12-25(31)13-11-22)33-29(35)24-16-23(17-26(18-24)34(3)39(4,36)37)27-14-15-28(38-27)30(2,32)19-21-8-6-5-7-9-21/h5-18,20H,19,32H2,1-4H3,(H,33,35)/t20-,30?/m1/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	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313896 (3-(5-((R)-2-amino-1-phenylpropan-2-yl)oxazol-2-yl)...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ncc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C29H31FN4O4S/c1-19(21-10-12-24(30)13-11-21)33-27(35)22-14-23(16-25(15-22)34(3)39(4,36)37)28-32-18-26(38-28)29(2,31)17-20-8-6-5-7-9-20/h5-16,18-19H,17,31H2,1-4H3,(H,33,35)/t19-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313896 (3-(5-((R)-2-amino-1-phenylpropan-2-yl)oxazol-2-yl)...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ncc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C29H31FN4O4S/c1-19(21-10-12-24(30)13-11-21)33-27(35)22-14-23(16-25(15-22)34(3)39(4,36)37)28-32-18-26(38-28)29(2,31)17-20-8-6-5-7-9-20/h5-16,18-19H,17,31H2,1-4H3,(H,33,35)/t19-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16041 (3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16040 ((3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-...) Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/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	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313895 (3-(5-(2-amino-1-phenylpropan-2-yl)furan-2-yl)-N-((...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccc(o1)C(C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C30H32FN3O4S/c1-20(22-10-12-25(31)13-11-22)33-29(35)24-16-23(17-26(18-24)34(3)39(4,36)37)27-14-15-28(38-27)30(2,32)19-21-8-6-5-7-9-21/h5-18,20H,19,32H2,1-4H3,(H,33,35)/t20-,30?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16041 (3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16039 (3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,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	138	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16040 ((3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-...) Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/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	163	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16036 (2-Amino-2-benzyl-3-hydroxypropyl-3-({[(1R)-1-(4-fl...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OCC(N)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	193	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313897 (3-((R)-1-(4-fluorophenyl)ethylcarbamoyl)-5-(N-meth...) Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)C(N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32FN3O6S/c1-19(22-9-11-24(29)12-10-22)31-26(34)23-13-21(14-25(15-23)32(2)39(3,36)37)17-38-27(35)28(30,18-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/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	310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16039 (3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,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	344	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313901 (3-((2-amino-2-benzyl-3-fluoropropoxy)methyl)-N-((R...) Show SMILES C[C@@H](NC(=O)c1cc(COCC(N)(CF)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H33F2N3O4S/c1-20(23-9-11-25(30)12-10-23)32-27(34)24-13-22(14-26(15-24)33(2)38(3,35)36)17-37-19-28(31,18-29)16-21-7-5-4-6-8-21/h4-15,20H,16-19,31H2,1-3H3,(H,32,34)/t20-,28?/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	432	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313889 (3-(((R)-2-amino-2-benzyl-3-hydroxypropoxy)methyl)-...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O5S/c1-20(23-9-11-25(29)12-10-23)31-27(34)24-13-22(14-26(15-24)32(2)38(3,35)36)17-37-19-28(30,18-33)16-21-7-5-4-6-8-21/h4-15,20,33H,16-19,30H2,1-3H3,(H,31,34)/t20-,28-/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	580	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313897 (3-((R)-1-(4-fluorophenyl)ethylcarbamoyl)-5-(N-meth...) Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)C(N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32FN3O6S/c1-19(22-9-11-24(29)12-10-22)31-26(34)23-13-21(14-25(15-23)32(2)39(3,36)37)17-38-27(35)28(30,18-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/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	684	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313894 (3-(5-((R)-2-amino-1-phenylpropan-2-yl)-1H-1,2,4-tr...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc([nH]1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H31FN6O3S/c1-18(20-10-12-23(29)13-11-20)31-26(36)22-14-21(15-24(16-22)35(3)39(4,37)38)25-32-27(34-33-25)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,36)(H,32,33,34)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	822	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313900 (3-((2-amino-2-benzyl-3,3-difluoropropoxy)methyl)-N...) Show SMILES C[C@@H](NC(=O)c1cc(COCC(N)(Cc2ccccc2)C(F)F)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32F3N3O4S/c1-19(22-9-11-24(29)12-10-22)33-26(35)23-13-21(14-25(15-23)34(2)39(3,36)37)17-38-18-28(32,27(30)31)16-20-7-5-4-6-8-20/h4-15,19,27H,16-18,32H2,1-3H3,(H,33,35)/t19-,28?/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	925	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313901 (3-((2-amino-2-benzyl-3-fluoropropoxy)methyl)-N-((R...) Show SMILES C[C@@H](NC(=O)c1cc(COCC(N)(CF)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H33F2N3O4S/c1-20(23-9-11-25(30)12-10-23)32-27(34)24-13-22(14-26(15-24)33(2)38(3,35)36)17-37-19-28(31,18-29)16-21-7-5-4-6-8-21/h4-15,20H,16-19,31H2,1-3H3,(H,32,34)/t20-,28?/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	997	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313889 (3-(((R)-2-amino-2-benzyl-3-hydroxypropoxy)methyl)-...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O5S/c1-20(23-9-11-25(29)12-10-23)31-27(34)24-13-22(14-26(15-24)32(2)38(3,35)36)17-37-19-28(30,18-33)16-21-7-5-4-6-8-21/h4-15,20,33H,16-19,30H2,1-3H3,(H,31,34)/t20-,28-/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	1.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313903 (3-(((R)-2-amino-3-phenylpropoxy)methyl)-N-((R)-1-(...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@H](N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H32FN3O4S/c1-19(22-9-11-24(28)12-10-22)30-27(32)23-13-21(15-26(16-23)31(2)36(3,33)34)17-35-18-25(29)14-20-7-5-4-6-8-20/h4-13,15-16,19,25H,14,17-18,29H2,1-3H3,(H,30,32)/t19-,25-/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	1.71E+3	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313909 (3-(3-((R)-2-amino-1-phenylpropan-2-yl)-1,2,4-oxadi...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nc(no1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-27(33-38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.83E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313910 (3-(5-((R)-2-amino-1-phenylpropan-2-yl)-1,2,4-oxadi...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1noc(n1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-26(35)22-14-21(15-24(16-22)34(3)39(4,36)37)25-32-27(38-33-25)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313888 (3-(((S)-2-amino-2-benzyl-3-hydroxypropylamino)meth...) Show SMILES C[C@@H](NC(=O)c1cc(CNC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H35FN4O4S/c1-20(23-9-11-25(29)12-10-23)32-27(35)24-13-22(14-26(15-24)33(2)38(3,36)37)17-31-18-28(30,19-34)16-21-7-5-4-6-8-21/h4-15,20,31,34H,16-19,30H2,1-3H3,(H,32,35)/t20-,28+/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	3.47E+3	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313894 (3-(5-((R)-2-amino-1-phenylpropan-2-yl)-1H-1,2,4-tr...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc([nH]1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H31FN6O3S/c1-18(20-10-12-23(29)13-11-20)31-26(36)22-14-21(15-24(16-22)35(3)39(4,37)38)25-32-27(34-33-25)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,36)(H,32,33,34)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.74E+3	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313898 (3-((2-amino-2-methyl-3-phenylpropylamino)methyl)-N...) Show SMILES C[C@@H](NC(=O)c1cc(CNC(=O)C(C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H33FN4O4S/c1-19(22-10-12-24(29)13-11-22)32-26(34)23-14-21(15-25(16-23)33(3)38(4,36)37)18-31-27(35)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,35)(H,32,34)/t19-,28?/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	5.72E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313888 (3-(((S)-2-amino-2-benzyl-3-hydroxypropylamino)meth...) Show SMILES C[C@@H](NC(=O)c1cc(CNC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H35FN4O4S/c1-20(23-9-11-25(29)12-10-23)32-27(35)24-13-22(14-26(15-24)33(2)38(3,36)37)17-31-18-28(30,19-34)16-21-7-5-4-6-8-21/h4-15,20,31,34H,16-19,30H2,1-3H3,(H,32,35)/t20-,28+/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	1.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313903 (3-(((R)-2-amino-3-phenylpropoxy)methyl)-N-((R)-1-(...) Show SMILES C[C@@H](NC(=O)c1cc(COC[C@H](N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H32FN3O4S/c1-19(22-9-11-24(28)12-10-22)30-27(32)23-13-21(15-26(16-23)31(2)36(3,33)34)17-35-18-25(29)14-20-7-5-4-6-8-20/h4-13,15-16,19,25H,14,17-18,29H2,1-3H3,(H,30,32)/t19-,25-/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	1.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313892 (CHEMBL1086648 | N1-(2-amino-2-benzyl-3-hydroxyprop...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)NCC(N)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H33FN4O5S/c1-19(21-9-11-24(29)12-10-21)32-27(36)23-13-22(14-25(15-23)33(2)39(3,37)38)26(35)31-17-28(30,18-34)16-20-7-5-4-6-8-20/h4-15,19,34H,16-18,30H2,1-3H3,(H,31,35)(H,32,36)/t19-,28?/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	1.08E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313912 (3-(4-((R)-2-amino-1-phenylpropan-2-yl)-1H-1,2,3-tr...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-n1cc(nn1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H31FN6O3S/c1-19(21-10-12-23(29)13-11-21)31-27(36)22-14-24(34(3)39(4,37)38)16-25(15-22)35-18-26(32-33-35)28(2,30)17-20-8-6-5-7-9-20/h5-16,18-19H,17,30H2,1-4H3,(H,31,36)/t19-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313899 (3-((2-amino-2-benzyl-3-hydroxypropanamido)methyl)-...) Show SMILES C[C@@H](NC(=O)c1cc(CNC(=O)C(N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H33FN4O5S/c1-19(22-9-11-24(29)12-10-22)32-26(35)23-13-21(14-25(15-23)33(2)39(3,37)38)17-31-27(36)28(30,18-34)16-20-7-5-4-6-8-20/h4-15,19,34H,16-18,30H2,1-3H3,(H,31,36)(H,32,35)/t19-,28?/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	1.81E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313900 (3-((2-amino-2-benzyl-3,3-difluoropropoxy)methyl)-N...) Show SMILES C[C@@H](NC(=O)c1cc(COCC(N)(Cc2ccccc2)C(F)F)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32F3N3O4S/c1-19(22-9-11-24(29)12-10-22)33-26(35)23-13-21(14-25(15-23)34(2)39(3,36)37)17-38-18-28(32,27(30)31)16-20-7-5-4-6-8-20/h4-15,19,27H,16-18,32H2,1-3H3,(H,33,35)/t19-,28?/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	>2.00E+4	n/a	n/a	n/a	n/a	7.2	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313902 (3-((2-amino-2-benzylbutoxy)methyl)-N-((R)-1-(4-flu...) Show SMILES CCC(N)(COCc1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)Cc1ccccc1 |r| Show InChI InChI=1S/C29H36FN3O4S/c1-5-29(31,18-22-9-7-6-8-10-22)20-37-19-23-15-25(17-27(16-23)33(3)38(4,35)36)28(34)32-21(2)24-11-13-26(30)14-12-24/h6-17,21H,5,18-20,31H2,1-4H3,(H,32,34)/t21-,29?/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	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313891 (3-amino-2-benzyl-2-hydroxypropyl 3-((R)-1-(4-fluor...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OCC(O)(CN)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(33)22-13-23(15-25(14-22)32(2)39(3,36)37)27(34)38-18-28(35,17-30)16-20-7-5-4-6-8-20/h4-15,19,35H,16-18,30H2,1-3H3,(H,31,33)/t19-,28?/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	2.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313887 (3-((R)-4-amino-4-benzyl-5-hydroxypentyl)-N-((R)-1-...) Show SMILES C[C@@H](NC(=O)c1cc(CCC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C29H36FN3O4S/c1-21(24-11-13-26(30)14-12-24)32-28(35)25-16-23(17-27(18-25)33(2)38(3,36)37)10-7-15-29(31,20-34)19-22-8-5-4-6-9-22/h4-6,8-9,11-14,16-18,21,34H,7,10,15,19-20,31H2,1-3H3,(H,32,35)/t21-,29-/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	2.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313890 (CHEMBL1087432 | N1-(2-benzyl-2,3-dihydroxypropyl)-...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)NCC(O)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-27(35)23-13-22(14-25(15-23)32(2)39(3,37)38)26(34)30-17-28(36,18-33)16-20-7-5-4-6-8-20/h4-15,19,33,36H,16-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,28?/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	2.49E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313911 (3-(5-((R)-2-amino-1-phenylpropan-2-yl)-1,3,4-thiad...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(s1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H30FN5O3S2/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.99E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313908 (3-(3-amino-3-benzyl-4-hydroxybutoxy)-N-((R)-1-(4-f...) Show SMILES C[C@@H](NC(=O)c1cc(OCCC(N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O5S/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/t20-,28?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313893 (2-benzyl-3-hydroxy-2-(methylamino)propyl 3-((R)-1-...) Show SMILES CNC(CO)(COC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)Cc1ccccc1 |r| Show InChI InChI=1S/C29H34FN3O6S/c1-20(22-10-12-25(30)13-11-22)32-27(35)23-14-24(16-26(15-23)33(3)40(4,37)38)28(36)39-19-29(18-34,31-2)17-21-8-6-5-7-9-21/h5-16,20,31,34H,17-19H2,1-4H3,(H,32,35)/t20-,29?/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313906 (3-(3-amino-3-benzyl-4-hydroxybutylthio)-N-((R)-1-(...) Show SMILES C[C@@H](NC(=O)c1cc(SCCC(N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O4S2/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)38(3,35)36)17-26(16-23)37-14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/t20-,28?/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313905 (3-(3-amino-3-benzyl-4-hydroxybutylsulfonyl)-N-((R)...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)S(=O)(=O)CCC(N)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H34FN3O6S2/c1-20(22-9-11-24(29)12-10-22)31-27(34)23-15-25(32(2)39(3,35)36)17-26(16-23)40(37,38)14-13-28(30,19-33)18-21-7-5-4-6-8-21/h4-12,15-17,20,33H,13-14,18-19,30H2,1-3H3,(H,31,34)/t20-,28?/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313904 (3-((2-amino-2-benzyl-3-methoxypropoxy)methyl)-N-((...) Show SMILES COCC(N)(COCc1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)Cc1ccccc1 |r| Show InChI InChI=1S/C29H36FN3O5S/c1-21(24-10-12-26(30)13-11-24)32-28(34)25-14-23(15-27(16-25)33(2)39(4,35)36)18-38-20-29(31,19-37-3)17-22-8-6-5-7-9-22/h5-16,21H,17-20,31H2,1-4H3,(H,32,34)/t21-,29?/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50313907 (3-(3-amino-3-benzyl-4-hydroxybutylamino)-N-((R)-1-...) Show SMILES C[C@@H](NC(=O)c1cc(NCCC(N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H35FN4O4S/c1-20(22-9-11-24(29)12-10-22)32-27(35)23-15-25(17-26(16-23)33(2)38(3,36)37)31-14-13-28(30,19-34)18-21-7-5-4-6-8-21/h4-12,15-17,20,31,34H,13-14,18-19,30H2,1-3H3,(H,32,35)/t20-,28?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 1885-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.137 BindingDB Entry DOI: 10.7270/Q21Z44JX
					More data for this Ligand-Target Pair