Compile Data Set for Download or QSAR

Found 3226 hits with Last Name = 'amegadzie' and Initial = 'a'   

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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50032737 (CHEMBL3354718) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)cc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,24| Show InChI InChI=1S/C25H19F2N3O3/c26-20-12-16(14-5-8-31-9-6-14)11-19-22(20)33-21-4-3-15(17-2-1-7-29-23(17)27)10-18(21)25(19)13-32-24(28)30-25/h1-5,7,10-12H,6,8-9,13H2,(H2,28,30)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061587 (CHEMBL3394051) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CC[C@@H](F)C1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061582 (CHEMBL3394039) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-22-16(2-1-7-27-22)15-3-4-20-17(10-15)24(13-31-23(26)29-24)18-11-19(28-12-21(18)32-20)14-5-8-30-9-6-14/h1-5,7,10-12H,6,8-9,13H2,(H2,26,29)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061593 (CHEMBL3394040) Show SMILES CC1(C)OCCC(=C1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:6,26| Show InChI InChI=1S/C26H23FN4O3/c1-25(2)12-16(7-9-33-25)20-11-19-22(13-30-20)34-21-6-5-15(17-4-3-8-29-23(17)27)10-18(21)26(19)14-32-24(28)31-26/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,28,31)/t26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061594 (CHEMBL3394041) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-22-16(4-1-7-27-22)14-5-6-20-17(9-14)24(13-31-23(26)29-24)18-10-19(28-11-21(18)32-20)15-3-2-8-30-12-15/h1,3-7,9-11H,2,8,12-13H2,(H2,26,29)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061595 (CHEMBL3394042) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1CCOCC1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H21FN4O3/c25-22-16(2-1-7-27-22)15-3-4-20-17(10-15)24(13-31-23(26)29-24)18-11-19(28-12-21(18)32-20)14-5-8-30-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,26,29)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061598 (CHEMBL3394045) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)[C@H]1CCCCO1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H21FN4O3/c25-22-15(4-3-8-27-22)14-6-7-19-16(10-14)24(13-31-23(26)29-24)17-11-18(28-12-21(17)32-19)20-5-1-2-9-30-20/h3-4,6-8,10-12,20H,1-2,5,9,13H2,(H2,26,29)/t20-,24+/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061583 (CHEMBL3394047) Show SMILES CC1(C)CN(CCO1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:26| Show InChI InChI=1S/C25H24FN5O3/c1-24(2)13-31(8-9-33-24)21-11-18-20(12-29-21)34-19-6-5-15(16-4-3-7-28-22(16)26)10-17(19)25(18)14-32-23(27)30-25/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,27,30)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061584 (CHEMBL3394048) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CCC(F)(F)CC1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H20F3N5O2/c25-21-15(2-1-7-29-21)14-3-4-18-16(10-14)24(13-33-22(28)31-24)17-11-20(30-12-19(17)34-18)32-8-5-23(26,27)6-9-32/h1-4,7,10-12H,5-6,8-9,13H2,(H2,28,31)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061585 (CHEMBL3394049) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CCC(F)(F)C1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C23H18F3N5O2/c24-20-14(2-1-6-28-20)13-3-4-17-15(8-13)23(12-32-21(27)30-23)16-9-19(29-10-18(16)33-17)31-7-5-22(25,26)11-31/h1-4,6,8-10H,5,7,11-12H2,(H2,27,30)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061586 (CHEMBL3394050) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CC[C@H](F)C1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061588 (CHEMBL3394052) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccccc1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C25H17FN4O2/c26-23-17(7-4-10-28-23)16-8-9-21-18(11-16)25(14-31-24(27)30-25)19-12-20(29-13-22(19)32-21)15-5-2-1-3-6-15/h1-13H,14H2,(H2,27,30)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061589 (CHEMBL3394053) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccccn1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H16FN5O2/c25-22-15(4-3-9-28-22)14-6-7-20-16(10-14)24(13-31-23(26)30-24)17-11-19(29-12-21(17)32-20)18-5-1-2-8-27-18/h1-12H,13H2,(H2,26,30)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061590 (CHEMBL3394054) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1cccnc1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H16FN5O2/c25-22-16(4-2-8-28-22)14-5-6-20-17(9-14)24(13-31-23(26)30-24)18-10-19(29-12-21(18)32-20)15-3-1-7-27-11-15/h1-12H,13H2,(H2,26,30)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061591 (CHEMBL3394055) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccncc1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H16FN5O2/c25-22-16(2-1-7-28-22)15-3-4-20-17(10-15)24(13-31-23(26)30-24)18-11-19(29-12-21(18)32-20)14-5-8-27-9-6-14/h1-12H,13H2,(H2,26,30)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061592 (CHEMBL3394056) Show SMILES Cc1cc(ccn1)-c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:25| Show InChI InChI=1S/C25H18FN5O2/c1-14-9-16(6-8-28-14)20-11-19-22(12-30-20)33-21-5-4-15(17-3-2-7-29-23(17)26)10-18(21)25(19)13-32-24(27)31-25/h2-12H,13H2,1H3,(H2,27,31)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061580 (CHEMBL3394057) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061581 (CHEMBL3394058) Show SMILES NC1=N[C@]2(CO1)c1cc(ccc1Oc1ccc(cc21)-c1cccnc1F)C1=CCOCC1 |r,t:1,31| Show InChI InChI=1S/C25H20FN3O3/c26-23-18(2-1-9-28-23)17-4-6-22-20(13-17)25(14-31-24(27)29-25)19-12-16(3-5-21(19)32-22)15-7-10-30-11-8-15/h1-7,9,12-13H,8,10-11,14H2,(H2,27,29)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372815 ((1R,5S,6S)-5-(5-((Z)-2-(5-(but-2-yn-1-yloxy)pyrazi...) Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)S(C)(=O)=O |t:25| Show InChI InChI=1S/C23H22F2N4O3S2/c1-4-5-8-32-20-13-27-18(12-28-20)17(25)10-14-6-7-16(24)15(9-14)22(2)19-11-23(19,34(3,30)31)33-21(26)29-22/h6-7,9-10,12-13,19H,8,11H2,1-3H3,(H2,26,29)/b17-10-/t19-,22+,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50032737 (CHEMBL3354718) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)cc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,24| Show InChI InChI=1S/C25H19F2N3O3/c26-20-12-16(14-5-8-31-9-6-14)11-19-22(20)33-21-4-3-15(17-2-1-7-29-23(17)27)10-18(21)25(19)13-32-24(28)30-25/h1-5,7,10-12H,6,8-9,13H2,(H2,28,30)/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by fluorescence assay				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372897 (((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](F)C1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2| Show InChI InChI=1S/C26H24F3N5O2S/c1-3-8-36-22-13-31-20(12-32-22)19(29)10-15-4-5-18(28)17(9-15)25(2)21-11-26(21,37-24(30)33-25)23(35)34-7-6-16(27)14-34/h1,4-5,9-10,12-13,16,21H,6-8,11,14H2,2H3,(H2,30,33)/b19-10-/t16-,21-,25+,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372830 ((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(but-2-yn-1-ylox...) Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)C(N)=O |t:25| Show InChI InChI=1S/C23H21F2N5O2S/c1-3-4-7-32-19-12-28-17(11-29-19)16(25)9-13-5-6-15(24)14(8-13)22(2)18-10-23(18,20(26)31)33-21(27)30-22/h5-6,8-9,11-12,18H,7,10H2,1-2H3,(H2,26,31)(H2,27,30)/b16-9-/t18-,22+,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372886 (((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCOCC1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2| Show InChI InChI=1S/C26H25F2N5O3S/c1-3-8-36-22-15-30-20(14-31-22)19(28)12-16-4-5-18(27)17(11-16)25(2)21-13-26(21,37-24(29)32-25)23(34)33-6-9-35-10-7-33/h1,4-5,11-12,14-15,21H,6-10,13H2,2H3,(H2,29,32)/b19-12-/t21-,25+,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372833 ((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(but-2-yn-1-ylox...) Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)C#N |t:25| Show InChI InChI=1S/C23H19F2N5OS/c1-3-4-7-31-20-12-28-18(11-29-20)17(25)9-14-5-6-16(24)15(8-14)22(2)19-10-23(19,13-26)32-21(27)30-22/h5-6,8-9,11-12,19H,7,10H2,1-2H3,(H2,27,30)/b17-9-/t19-,22+,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50061594 (CHEMBL3394041) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-22-16(4-1-7-27-22)14-5-6-20-17(9-14)24(13-31-23(26)29-24)18-10-19(28-11-21(18)32-20)15-3-2-8-30-12-15/h1,3-7,9-11H,2,8,12-13H2,(H2,26,29)/t24-/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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by fluorescence assay				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50061587 (CHEMBL3394051) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CC[C@@H](F)C1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23+/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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by fluorescence assay				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372723 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-fluoropyr...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](F)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C25H22F3N5OS/c1-24(21-10-25(21,35-23(30)32-24)22(34)33-7-6-16(26)13-33)17-8-14(2-4-18(17)27)9-19(28)20-5-3-15(11-29)12-31-20/h2-5,8-9,12,16,21H,6-7,10,13H2,1H3,(H2,30,32)/b19-9-/t16-,21-,24+,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.509	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372722 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((R)-3-fluoropyr...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](F)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C25H22F3N5OS/c1-24(21-10-25(21,35-23(30)32-24)22(34)33-7-6-16(26)13-33)17-8-14(2-4-18(17)27)9-19(28)20-5-3-15(11-29)12-31-20/h2-5,8-9,12,16,21H,6-7,10,13H2,1H3,(H2,30,32)/b19-9-/t16-,21+,24-,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.518	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372731 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((4aS,8aR)-decah...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H]2CCCC[C@H]2C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C30H31F2N5OS/c1-29(22-12-18(6-8-23(22)31)13-24(32)25-9-7-19(15-33)16-35-25)26-14-30(26,39-28(34)36-29)27(38)37-11-10-20-4-2-3-5-21(20)17-37/h6-9,12-13,16,20-21,26H,2-5,10-11,14,17H2,1H3,(H2,34,36)/b24-13-/t20-,21-,26-,29+,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.527	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372721 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-hydroxypy...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@H](O)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C25H23F2N5O2S/c1-24(21-10-25(21,35-23(29)31-24)22(34)32-7-6-16(33)13-32)17-8-14(2-4-18(17)26)9-19(27)20-5-3-15(11-28)12-30-20/h2-5,8-9,12,16,21,33H,6-7,10,13H2,1H3,(H2,29,31)/b19-9-/t16-,21-,24+,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.592	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372811 ((1R,5S,6S)-5-(2-fluoro-5-((Z)-2-fluoro-2-(5-(prop-...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)S(C)(=O)=O)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2| Show InChI InChI=1S/C22H20F2N4O3S2/c1-4-7-31-19-12-26-17(11-27-19)16(24)9-13-5-6-15(23)14(8-13)21(2)18-10-22(18,33(3,29)30)32-20(25)28-21/h1,5-6,8-9,11-12,18H,7,10H2,2-3H3,(H2,25,28)/b16-9-/t18-,21+,22+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372898 (((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...) Show SMILES C[C@@H]1COCCN1C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:16| Show InChI InChI=1S/C27H27F2N5O3S/c1-4-8-37-23-14-31-21(13-32-23)20(29)11-17-5-6-19(28)18(10-17)26(3)22-12-27(22,38-25(30)33-26)24(35)34-7-9-36-15-16(34)2/h1,5-6,10-11,13-14,16,22H,7-9,12,15H2,2-3H3,(H2,30,33)/b20-11-/t16-,22+,26-,27+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372903 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-hydroxy-3...) Show SMILES C[C@]1(O)CCN(C1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |r,t:16| Show InChI InChI=1S/C26H25F2N5O2S/c1-24(35)7-8-33(14-24)22(34)26-11-21(26)25(2,32-23(30)36-26)17-9-15(3-5-18(17)27)10-19(28)20-6-4-16(12-29)13-31-20/h3-6,9-10,13,21,35H,7-8,11,14H2,1-2H3,(H2,30,32)/b19-10-/t21-,24-,25+,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50061585 (CHEMBL3394049) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CCC(F)(F)C1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C23H18F3N5O2/c24-20-14(2-1-6-28-20)13-3-4-17-15(8-13)23(12-32-21(27)30-23)16-9-19(29-10-18(16)33-17)31-7-5-22(25,26)11-31/h1-4,6,8-10H,5,7,11-12H2,(H2,27,30)/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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by fluorescence assay				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372703 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(pyrrol...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C25H23F2N5OS/c1-24(21-12-25(21,34-23(29)31-24)22(33)32-8-2-3-9-32)17-10-15(4-6-18(17)26)11-19(27)20-7-5-16(13-28)14-30-20/h4-7,10-11,14,21H,2-3,8-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.673	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50061582 (CHEMBL3394039) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,23| Show InChI InChI=1S/C24H19FN4O3/c25-22-16(2-1-7-27-22)15-3-4-20-17(10-15)24(13-31-23(26)29-24)18-11-19(28-12-21(18)32-20)14-5-8-30-9-6-14/h1-5,7,10-12H,6,8-9,13H2,(H2,26,29)/t24-/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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by fluorescence assay				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50061584 (CHEMBL3394048) Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CCC(F)(F)CC1)-c1cccnc1F |r,t:1| Show InChI InChI=1S/C24H20F3N5O2/c25-21-15(2-1-7-29-21)14-3-4-18-16(10-14)24(13-33-22(28)31-24)17-11-20(30-12-19(17)34-18)32-8-5-23(26,27)6-9-32/h1-4,7,10-12H,5-6,8-9,13H2,(H2,28,31)/t24-/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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by fluorescence assay				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372735 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(4-(tri...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC(CC1)C(F)(F)F)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C27H24F5N5OS/c1-25(18-10-15(2-4-19(18)28)11-20(29)21-5-3-16(13-33)14-35-21)22-12-26(22,39-24(34)36-25)23(38)37-8-6-17(7-9-37)27(30,31)32/h2-5,10-11,14,17,22H,6-9,12H2,1H3,(H2,34,36)/b20-11-/t22-,25+,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.744	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372743 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(4-meth...) Show SMILES CC1CCN(CC1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:16| Show InChI InChI=1S/C27H27F2N5OS/c1-16-7-9-34(10-8-16)24(35)27-13-23(27)26(2,33-25(31)36-27)19-11-17(3-5-20(19)28)12-21(29)22-6-4-18(14-30)15-32-22/h3-6,11-12,15-16,23H,7-10,13H2,1-2H3,(H2,31,33)/b21-12-/t23-,26+,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.793	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372928 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((R)-3-hydroxypy...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](O)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C25H23F2N5O2S/c1-24(21-10-25(21,35-23(29)31-24)22(34)32-7-6-16(33)13-32)17-8-14(2-4-18(17)26)9-19(27)20-5-3-15(11-28)12-30-20/h2-5,8-9,12,16,21,33H,6-7,10,13H2,1H3,(H2,29,31)/b19-9-/t16-,21+,24-,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372883 ((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(but-2-yn-1-ylox...) Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1cnc(F)c(c1)[C@@]1(C)N=C(N)S[C@]2(C[C@@H]12)C(=O)N(C)C |t:25| Show InChI InChI=1S/C24H24F2N6O2S/c1-5-6-7-34-19-13-28-17(12-29-19)16(25)9-14-8-15(20(26)30-11-14)23(2)18-10-24(18,21(33)32(3)4)35-22(27)31-23/h8-9,11-13,18H,7,10H2,1-4H3,(H2,27,31)/b16-9-/t18-,23+,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372922 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC2(CCO2)C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C27H25F2N5O2S/c1-25(18-10-16(2-4-19(18)28)11-20(29)21-5-3-17(13-30)14-32-21)22-12-27(22,37-24(31)33-25)23(35)34-8-6-26(15-34)7-9-36-26/h2-5,10-11,14,22H,6-9,12,15H2,1H3,(H2,31,33)/b20-11-/t22-,25+,26?,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372889 (((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](F)C1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)cnc1F |t:2| Show InChI InChI=1S/C25H23F3N6O2S/c1-3-6-36-20-12-30-18(11-31-20)17(27)8-14-7-16(21(28)32-10-14)24(2)19-9-25(19,37-23(29)33-24)22(35)34-5-4-15(26)13-34/h1,7-8,10-12,15,19H,4-6,9,13H2,2H3,(H2,29,33)/b17-8-/t15-,19+,24-,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372755 ((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-(cyclopropylethy...) Show SMILES CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(cn2)C#CC2CC2)ccc1F |t:11| Show InChI InChI=1S/C26H25F2N5OS/c1-25(22-12-26(22,23(34)33(2)3)35-24(29)32-25)18-10-16(7-9-19(18)27)11-20(28)21-14-30-17(13-31-21)8-6-15-4-5-15/h7,9-11,13-15,22H,4-5,12H2,1-3H3,(H2,29,32)/b20-11-/t22-,25+,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.856	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372742 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(piperi...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C26H25F2N5OS/c1-25(22-13-26(22,35-24(30)32-25)23(34)33-9-3-2-4-10-33)18-11-16(5-7-19(18)27)12-20(28)21-8-6-17(14-29)15-31-21/h5-8,11-12,15,22H,2-4,9-10,13H2,1H3,(H2,30,32)/b20-12-/t22-,25+,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.863	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372741 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(3-meth...) Show SMILES CC1CCCN(C1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:16| Show InChI InChI=1S/C27H27F2N5OS/c1-16-4-3-9-34(15-16)24(35)27-12-23(27)26(2,33-25(31)36-27)19-10-17(5-7-20(19)28)11-21(29)22-8-6-18(13-30)14-32-22/h5-8,10-11,14,16,23H,3-4,9,12,15H2,1-2H3,(H2,31,33)/b21-11-/t16?,23-,26+,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.867	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50061593 (CHEMBL3394040) Show SMILES CC1(C)OCCC(=C1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:6,26| Show InChI InChI=1S/C26H23FN4O3/c1-25(2)12-16(7-9-33-25)20-11-19-22(13-30-20)34-21-6-5-15(17-4-3-8-29-23(17)27)10-18(21)26(19)14-32-24(28)31-26/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,28,31)/t26-/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	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by fluorescence assay				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372891 (((1S,5S,6S)-3-amino-5-(2-fluoro-5-((Z)-2-fluoro-2-...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H](F)C1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:2| Show InChI InChI=1S/C26H24F3N5O2S/c1-3-8-36-22-13-31-20(12-32-22)19(29)10-15-4-5-18(28)17(9-15)25(2)21-11-26(21,37-24(30)33-25)23(35)34-7-6-16(27)14-34/h1,4-5,9-10,12-13,16,21H,6-8,11,14H2,2H3,(H2,30,33)/b19-10-/t16-,21+,25-,26+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372903 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((S)-3-hydroxy-3...) Show SMILES C[C@]1(O)CCN(C1)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |r,t:16| Show InChI InChI=1S/C26H25F2N5O2S/c1-24(35)7-8-33(14-24)22(34)26-11-21(26)25(2,32-23(30)36-26)17-9-15(3-5-18(17)27)10-19(28)20-6-4-16(12-29)13-31-20/h3-6,9-10,13,21,35H,7-8,11,14H2,1-2H3,(H2,30,32)/b19-10-/t21-,24-,25+,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM372703 (6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(pyrrol...) Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCCC1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2| Show InChI InChI=1S/C25H23F2N5OS/c1-24(21-12-25(21,34-23(29)31-24)22(33)32-8-2-3-9-32)17-10-15(4-6-18(17)26)11-19(27)20-7-5-16(13-28)14-30-20/h4-7,10-11,14,21H,2-3,8-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE1 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins...				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127240 BindingDB Entry DOI: 10.7270/Q2Z323C8
					More data for this Ligand-Target Pair

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