Compile Data Set for Download or QSAR

Found 1155 hits with Last Name = 'kolmodin' and Initial = 'k'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 2 (Homo sapiens (Human))	BDBM50393088 (CHEMBL2152903) Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC |r,t:12| Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264192 (CHEMBL4072118) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(20.81,-14.71,;20.41,-13.22,;18.92,-12.82,;18.53,-11.33,;17.04,-10.93,;15.96,-12.02,;15.05,-13.28,;13.57,-12.8,;12.24,-13.57,;10.91,-12.8,;10.91,-11.25,;12.24,-10.48,;13.57,-11.25,;15.06,-10.76,;14.21,-9.47,;15.18,-8.27,;16.62,-8.82,;17.91,-7.98,;16.54,-10.36,;9.58,-10.48,;8.25,-11.25,;6.92,-10.49,;5.59,-11.27,;6.91,-8.94,;8.25,-8.17,;9.58,-8.94,;8.25,-6.63,;8.25,-5.09,;16.36,-13.5,;17.83,-13.9,)| Show InChI InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264193 (CHEMBL4084381) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(OC)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(19.34,-13.77,;18.94,-12.29,;17.45,-11.88,;17.06,-10.4,;15.57,-9.99,;14.49,-11.08,;13.58,-12.34,;12.1,-11.87,;10.77,-12.64,;9.44,-11.87,;9.44,-10.32,;10.77,-9.55,;12.1,-10.31,;13.59,-9.83,;12.74,-8.54,;13.71,-7.34,;15.15,-7.89,;16.44,-7.04,;15.07,-9.42,;8.11,-9.55,;6.78,-10.32,;5.45,-9.56,;4.12,-10.33,;2.78,-9.57,;5.44,-8.01,;6.78,-7.24,;8.11,-8.01,;6.78,-5.7,;6.78,-4.16,;14.89,-12.57,;16.36,-12.97,)| Show InChI InChI=1S/C25H27N3O3/c1-29-20-5-7-24(8-6-20)13-18-4-3-17(12-22(18)25(24)15-31-23(27)28-25)19-9-16(14-26)10-21(11-19)30-2/h3-4,9-12,20H,5-8,13,15H2,1-2H3,(H2,27,28)/t20-,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264154 (CHEMBL4100832) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cc(OC)cc(c1)C#N |r,wU:7.7,wD:15.16,18.24,c:5,(11.32,-9.82,;12.86,-9.82,;12.09,-8.49,;13.83,-8.62,;15.26,-9.17,;16.55,-8.33,;15.19,-10.71,;13.7,-11.11,;12.22,-11.6,;10.88,-10.83,;9.56,-11.6,;9.55,-13.15,;10.89,-13.92,;12.22,-13.15,;13.7,-13.63,;14.61,-12.37,;15.69,-11.28,;17.17,-11.68,;17.57,-13.17,;16.48,-14.25,;15,-13.85,;19.06,-13.57,;19.45,-15.06,;8.22,-10.83,;6.9,-11.6,;5.57,-10.84,;4.24,-11.62,;2.9,-10.85,;5.56,-9.29,;6.9,-8.52,;8.23,-9.29,;6.9,-6.98,;6.9,-5.44,)| Show InChI InChI=1S/C25H27N3O3/c1-29-20-5-7-24(8-6-20)13-18-4-3-17(12-22(18)25(24)15-31-23(27)28-25)19-9-16(14-26)10-21(11-19)30-2/h3-4,9-12,20H,5-8,13,15H2,1-2H3,(H2,27,28)/t20-,24-,25-/m0/s1/i15D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264185 (CHEMBL4070299) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@H](OC)[C@@H](C)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22-/m0/s1/i12D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264192 (CHEMBL4072118) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(20.81,-14.71,;20.41,-13.22,;18.92,-12.82,;18.53,-11.33,;17.04,-10.93,;15.96,-12.02,;15.05,-13.28,;13.57,-12.8,;12.24,-13.57,;10.91,-12.8,;10.91,-11.25,;12.24,-10.48,;13.57,-11.25,;15.06,-10.76,;14.21,-9.47,;15.18,-8.27,;16.62,-8.82,;17.91,-7.98,;16.54,-10.36,;9.58,-10.48,;8.25,-11.25,;6.92,-10.49,;5.59,-11.27,;6.91,-8.94,;8.25,-8.17,;9.58,-8.94,;8.25,-6.63,;8.25,-5.09,;16.36,-13.5,;17.83,-13.9,)| Show InChI InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264192 (CHEMBL4072118) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(20.81,-14.71,;20.41,-13.22,;18.92,-12.82,;18.53,-11.33,;17.04,-10.93,;15.96,-12.02,;15.05,-13.28,;13.57,-12.8,;12.24,-13.57,;10.91,-12.8,;10.91,-11.25,;12.24,-10.48,;13.57,-11.25,;15.06,-10.76,;14.21,-9.47,;15.18,-8.27,;16.62,-8.82,;17.91,-7.98,;16.54,-10.36,;9.58,-10.48,;8.25,-11.25,;6.92,-10.49,;5.59,-11.27,;6.91,-8.94,;8.25,-8.17,;9.58,-8.94,;8.25,-6.63,;8.25,-5.09,;16.36,-13.5,;17.83,-13.9,)| Show InChI InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264193 (CHEMBL4084381) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(OC)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(19.34,-13.77,;18.94,-12.29,;17.45,-11.88,;17.06,-10.4,;15.57,-9.99,;14.49,-11.08,;13.58,-12.34,;12.1,-11.87,;10.77,-12.64,;9.44,-11.87,;9.44,-10.32,;10.77,-9.55,;12.1,-10.31,;13.59,-9.83,;12.74,-8.54,;13.71,-7.34,;15.15,-7.89,;16.44,-7.04,;15.07,-9.42,;8.11,-9.55,;6.78,-10.32,;5.45,-9.56,;4.12,-10.33,;2.78,-9.57,;5.44,-8.01,;6.78,-7.24,;8.11,-8.01,;6.78,-5.7,;6.78,-4.16,;14.89,-12.57,;16.36,-12.97,)| Show InChI InChI=1S/C25H27N3O3/c1-29-20-5-7-24(8-6-20)13-18-4-3-17(12-22(18)25(24)15-31-23(27)28-25)19-9-16(14-26)10-21(11-19)30-2/h3-4,9-12,20H,5-8,13,15H2,1-2H3,(H2,27,28)/t20-,24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264154 (CHEMBL4100832) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cc(OC)cc(c1)C#N |r,wU:7.7,wD:15.16,18.24,c:5,(11.32,-9.82,;12.86,-9.82,;12.09,-8.49,;13.83,-8.62,;15.26,-9.17,;16.55,-8.33,;15.19,-10.71,;13.7,-11.11,;12.22,-11.6,;10.88,-10.83,;9.56,-11.6,;9.55,-13.15,;10.89,-13.92,;12.22,-13.15,;13.7,-13.63,;14.61,-12.37,;15.69,-11.28,;17.17,-11.68,;17.57,-13.17,;16.48,-14.25,;15,-13.85,;19.06,-13.57,;19.45,-15.06,;8.22,-10.83,;6.9,-11.6,;5.57,-10.84,;4.24,-11.62,;2.9,-10.85,;5.56,-9.29,;6.9,-8.52,;8.23,-9.29,;6.9,-6.98,;6.9,-5.44,)| Show InChI InChI=1S/C25H27N3O3/c1-29-20-5-7-24(8-6-20)13-18-4-3-17(12-22(18)25(24)15-31-23(27)28-25)19-9-16(14-26)10-21(11-19)30-2/h3-4,9-12,20H,5-8,13,15H2,1-2H3,(H2,27,28)/t20-,24-,25-/m0/s1/i15D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264184 (CHEMBL4097477) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@]11CC[C@@H](OC)[C@H](CC)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C23H28N4O2/c1-3-15-9-22(7-6-20(15)28-2)10-17-5-4-16(18-11-25-14-26-12-18)8-19(17)23(22)13-29-21(24)27-23/h4-5,8,11-12,14-15,20H,3,6-7,9-10,13H2,1-2H3,(H2,24,27)/t15-,20-,22-,23+/m1/s1/i13D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM41542 (US8865911, 122) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.78,-3.08,;7.01,-1.75,;5.47,-1.75,;4.7,-.41,;3.16,-.41,;2.39,-1.75,;1.48,-2.99,;.02,-2.52,;-1.32,-3.29,;-2.65,-2.52,;-2.65,-.98,;-1.32,-.21,;.02,-.98,;1.48,-.5,;.24,.4,;.71,1.87,;-.06,3.2,;2.25,1.87,;3.02,3.2,;2.73,.4,;-3.98,-.21,;-5.32,-.98,;-6.65,-.21,;-6.65,1.33,;-5.32,2.1,;-3.98,1.33,;-5.32,3.64,;-5.32,5.18,;-5.32,6.72,;3.16,-3.08,;4.7,-3.08,)| Show InChI InChI=1S/C17H17FN4O2/c1-2-3-15-8-16(21-24-15)17(23)20-14-9-19-22(11-14)10-12-4-6-13(18)7-5-12/h4-9,11H,2-3,10H2,1H3,(H,20,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 (1 to 460 residues) using CEVNLDAEFK as substrate preincubated for 10 mins followed by substrate addition measu...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264192 (CHEMBL4072118) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:19,(20.81,-14.71,;20.41,-13.22,;18.92,-12.82,;18.53,-11.33,;17.04,-10.93,;15.96,-12.02,;15.05,-13.28,;13.57,-12.8,;12.24,-13.57,;10.91,-12.8,;10.91,-11.25,;12.24,-10.48,;13.57,-11.25,;15.06,-10.76,;14.21,-9.47,;15.18,-8.27,;16.62,-8.82,;17.91,-7.98,;16.54,-10.36,;9.58,-10.48,;8.25,-11.25,;6.92,-10.49,;5.59,-11.27,;6.91,-8.94,;8.25,-8.17,;9.58,-8.94,;8.25,-6.63,;8.25,-5.09,;16.36,-13.5,;17.83,-13.9,)| Show InChI InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264186 (CHEMBL4067413) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@H](OC)[C@@H](CC)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C23H28N4O2/c1-3-15-9-22(7-6-20(15)28-2)10-17-5-4-16(18-11-25-14-26-12-18)8-19(17)23(22)13-29-21(24)27-23/h4-5,8,11-12,14-15,20H,3,6-7,9-10,13H2,1-2H3,(H2,24,27)/t15-,20-,22-,23-/m0/s1/i13D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264183 (CHEMBL4085364) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@]11C[C@H](C)[C@@H](OC)[C@H](C)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C23H28N4O2/c1-14-7-22(8-15(2)20(14)28-3)9-17-5-4-16(18-10-25-13-26-11-18)6-19(17)23(22)12-29-21(24)27-23/h4-6,10-11,13-15,20H,7-9,12H2,1-3H3,(H2,24,27)/t14-,15+,20+,22+,23-/m0/s1/i12D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398267 (CHEMBL2177304) Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1 |r,t:12| Show InChI InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264195 (CHEMBL4103296) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@]11CC[C@@H](OC)[C@H](C)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22+/m1/s1/i12D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	118	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264181 (CHEMBL4065448) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cncnc1 |r,wU:7.7,wD:15.16,18.24,c:5,(10.49,-8.53,;12.03,-8.54,;11.27,-7.2,;13,-7.34,;14.44,-7.89,;15.73,-7.04,;14.37,-9.42,;12.88,-9.83,;11.4,-10.31,;10.06,-9.55,;8.73,-10.32,;8.73,-11.87,;10.06,-12.64,;11.4,-11.87,;12.87,-12.34,;13.78,-11.08,;14.86,-9.99,;16.35,-10.4,;16.75,-11.88,;15.66,-12.97,;14.18,-12.57,;18.23,-12.29,;18.63,-13.77,;7.4,-9.55,;7.4,-8.01,;6.07,-7.24,;4.74,-8.01,;4.74,-9.56,;6.07,-10.32,)| Show InChI InChI=1S/C21H24N4O2/c1-26-17-4-6-20(7-5-17)9-15-3-2-14(16-10-23-13-24-11-16)8-18(15)21(20)12-27-19(22)25-21/h2-3,8,10-11,13,17H,4-7,9,12H2,1H3,(H2,22,25)/t17-,20-,21-/m0/s1/i12D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	134	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F |r,t:1| Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM41542 (US8865911, 122) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.78,-3.08,;7.01,-1.75,;5.47,-1.75,;4.7,-.41,;3.16,-.41,;2.39,-1.75,;1.48,-2.99,;.02,-2.52,;-1.32,-3.29,;-2.65,-2.52,;-2.65,-.98,;-1.32,-.21,;.02,-.98,;1.48,-.5,;.24,.4,;.71,1.87,;-.06,3.2,;2.25,1.87,;3.02,3.2,;2.73,.4,;-3.98,-.21,;-5.32,-.98,;-6.65,-.21,;-6.65,1.33,;-5.32,2.1,;-3.98,1.33,;-5.32,3.64,;-5.32,5.18,;-5.32,6.72,;3.16,-3.08,;4.7,-3.08,)| Show InChI InChI=1S/C17H17FN4O2/c1-2-3-15-8-16(21-24-15)17(23)20-14-9-19-22(11-14)10-12-4-6-13(18)7-5-12/h4-9,11H,2-3,10H2,1H3,(H,20,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	372	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) using CEVNLDAEFK as substrate preincubated for 10 mins followed by substrate addition measured after 6....				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264180 (CHEMBL4074071) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cccnc1 |r,wU:7.7,wD:15.16,18.24,c:5,(10.97,-10.46,;12.51,-10.47,;11.74,-9.13,;13.48,-9.27,;14.92,-9.82,;16.2,-8.97,;14.84,-11.35,;13.36,-11.76,;11.87,-12.24,;10.54,-11.48,;9.21,-12.25,;9.2,-13.79,;10.54,-14.57,;11.87,-13.79,;13.35,-14.27,;14.26,-13.01,;15.34,-11.92,;16.82,-12.33,;17.22,-13.81,;16.13,-14.9,;14.65,-14.5,;18.71,-14.21,;19.1,-15.7,;7.87,-11.48,;6.55,-12.25,;5.22,-11.49,;5.21,-9.94,;6.55,-9.17,;7.88,-9.94,)| Show InChI InChI=1S/C22H25N3O2/c1-26-18-6-8-21(9-7-18)12-16-5-4-15(17-3-2-10-24-13-17)11-19(16)22(21)14-27-20(23)25-22/h2-5,10-11,13,18H,6-9,12,14H2,1H3,(H2,23,25)/t18-,21-,22-/m0/s1/i14D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264184 (CHEMBL4097477) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@]11CC[C@@H](OC)[C@H](CC)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C23H28N4O2/c1-3-15-9-22(7-6-20(15)28-2)10-17-5-4-16(18-11-25-14-26-12-18)8-19(17)23(22)13-29-21(24)27-23/h4-5,8,11-12,14-15,20H,3,6-7,9-10,13H2,1-2H3,(H2,24,27)/t15-,20-,22-,23+/m1/s1/i13D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	443	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264194 (CHEMBL4093123) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cncc(C)c1 |r,wU:7.7,wD:15.16,18.24,c:5,(9.68,-7.89,;11.22,-7.9,;10.45,-6.56,;12.18,-6.7,;13.62,-7.25,;14.91,-6.4,;13.55,-8.79,;12.06,-9.19,;10.58,-9.68,;9.24,-8.91,;7.91,-9.68,;7.91,-11.23,;9.25,-12,;10.58,-11.23,;12.06,-11.71,;12.97,-10.45,;14.05,-9.36,;15.53,-9.76,;15.93,-11.25,;14.84,-12.33,;13.36,-11.93,;17.42,-11.65,;17.81,-13.14,;6.58,-8.91,;5.26,-9.68,;3.93,-8.92,;3.92,-7.37,;5.25,-6.6,;5.26,-5.06,;6.59,-7.37,)| Show InChI InChI=1S/C23H27N3O2/c1-15-9-18(13-25-12-15)16-3-4-17-11-22(7-5-19(27-2)6-8-22)23(20(17)10-16)14-28-21(24)26-23/h3-4,9-10,12-13,19H,5-8,11,14H2,1-2H3,(H2,24,26)/t19-,22-,23-/m0/s1/i14D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398261 (CHEMBL2177919) Show SMILES Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1 |t:11| Show InChI InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398263 (CHEMBL2177914) Show SMILES NC1=N[C@@](c2cc(F)cc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F |r,t:1| Show InChI InChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398265 (CHEMBL2177904) Show SMILES NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1 |r,t:1| Show InChI InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264185 (CHEMBL4070299) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@H](OC)[C@@H](C)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22-/m0/s1/i12D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	817	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264183 (CHEMBL4085364) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@]11C[C@H](C)[C@@H](OC)[C@H](C)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C23H28N4O2/c1-14-7-22(8-15(2)20(14)28-3)9-17-5-4-16(18-10-25-13-26-11-18)6-19(17)23(22)12-29-21(24)27-23/h4-6,10-11,13-15,20H,7-9,12H2,1-3H3,(H2,24,27)/t14-,15+,20+,22+,23-/m0/s1/i12D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264194 (CHEMBL4093123) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cncc(C)c1 |r,wU:7.7,wD:15.16,18.24,c:5,(9.68,-7.89,;11.22,-7.9,;10.45,-6.56,;12.18,-6.7,;13.62,-7.25,;14.91,-6.4,;13.55,-8.79,;12.06,-9.19,;10.58,-9.68,;9.24,-8.91,;7.91,-9.68,;7.91,-11.23,;9.25,-12,;10.58,-11.23,;12.06,-11.71,;12.97,-10.45,;14.05,-9.36,;15.53,-9.76,;15.93,-11.25,;14.84,-12.33,;13.36,-11.93,;17.42,-11.65,;17.81,-13.14,;6.58,-8.91,;5.26,-9.68,;3.93,-8.92,;3.92,-7.37,;5.25,-6.6,;5.26,-5.06,;6.59,-7.37,)| Show InChI InChI=1S/C23H27N3O2/c1-15-9-18(13-25-12-15)16-3-4-17-11-22(7-5-19(27-2)6-8-22)23(20(17)10-16)14-28-21(24)26-23/h3-4,9-10,12-13,19H,5-8,11,14H2,1-2H3,(H2,24,26)/t19-,22-,23-/m0/s1/i14D2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264195 (CHEMBL4103296) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@]11CC[C@@H](OC)[C@H](C)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22+/m1/s1/i12D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264180 (CHEMBL4074071) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cccnc1 |r,wU:7.7,wD:15.16,18.24,c:5,(10.97,-10.46,;12.51,-10.47,;11.74,-9.13,;13.48,-9.27,;14.92,-9.82,;16.2,-8.97,;14.84,-11.35,;13.36,-11.76,;11.87,-12.24,;10.54,-11.48,;9.21,-12.25,;9.2,-13.79,;10.54,-14.57,;11.87,-13.79,;13.35,-14.27,;14.26,-13.01,;15.34,-11.92,;16.82,-12.33,;17.22,-13.81,;16.13,-14.9,;14.65,-14.5,;18.71,-14.21,;19.1,-15.7,;7.87,-11.48,;6.55,-12.25,;5.22,-11.49,;5.21,-9.94,;6.55,-9.17,;7.88,-9.94,)| Show InChI InChI=1S/C22H25N3O2/c1-26-18-6-8-21(9-7-18)12-16-5-4-15(17-3-2-10-24-13-17)11-19(16)22(21)14-27-20(23)25-22/h2-5,10-11,13,18H,6-9,12,14H2,1H3,(H2,23,25)/t18-,21-,22-/m0/s1/i14D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398262 (CHEMBL2177917) Show SMILES COc1c(C)cc(nc1C)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1 |t:12| Show InChI InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264186 (CHEMBL4067413) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@H](OC)[C@@H](CC)C1)-c1cncnc1 |r,c:5| Show InChI InChI=1S/C23H28N4O2/c1-3-15-9-22(7-6-20(15)28-2)10-17-5-4-16(18-11-25-14-26-12-18)8-19(17)23(22)13-29-21(24)27-23/h4-5,8,11-12,14-15,20H,3,6-7,9-10,13H2,1-2H3,(H2,24,27)/t15-,20-,22-,23-/m0/s1/i13D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264181 (CHEMBL4065448) Show SMILES [2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cncnc1 |r,wU:7.7,wD:15.16,18.24,c:5,(10.49,-8.53,;12.03,-8.54,;11.27,-7.2,;13,-7.34,;14.44,-7.89,;15.73,-7.04,;14.37,-9.42,;12.88,-9.83,;11.4,-10.31,;10.06,-9.55,;8.73,-10.32,;8.73,-11.87,;10.06,-12.64,;11.4,-11.87,;12.87,-12.34,;13.78,-11.08,;14.86,-9.99,;16.35,-10.4,;16.75,-11.88,;15.66,-12.97,;14.18,-12.57,;18.23,-12.29,;18.63,-13.77,;7.4,-9.55,;7.4,-8.01,;6.07,-7.24,;4.74,-8.01,;4.74,-9.56,;6.07,-10.32,)| Show InChI InChI=1S/C21H24N4O2/c1-26-17-4-6-20(7-5-17)9-15-3-2-14(16-10-23-13-24-11-16)8-18(15)21(20)12-27-19(22)25-21/h2-3,8,10-11,13,17H,4-7,9,12H2,1H3,(H2,22,25)/t17-,20-,21-/m0/s1/i12D2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.08E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50264190 (CHEMBL4092875) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:13.15,5.5,2.1,c:19,(20.51,-16.81,;20.12,-15.32,;18.63,-14.92,;18.23,-13.43,;16.74,-13.03,;15.66,-14.12,;14.75,-15.38,;13.28,-14.9,;11.95,-15.67,;10.61,-14.9,;10.61,-13.35,;11.94,-12.58,;13.28,-13.35,;14.76,-12.86,;13.92,-11.57,;14.88,-10.37,;16.32,-10.92,;17.61,-10.08,;16.25,-12.46,;9.28,-12.59,;7.96,-13.35,;6.62,-12.59,;5.29,-13.37,;6.62,-11.04,;7.95,-10.27,;9.29,-11.04,;7.95,-8.73,;7.95,-7.19,;16.06,-15.6,;17.54,-16,)| Show InChI InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.19E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50264190 (CHEMBL4092875) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22COC(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:13.15,5.5,2.1,c:19,(20.51,-16.81,;20.12,-15.32,;18.63,-14.92,;18.23,-13.43,;16.74,-13.03,;15.66,-14.12,;14.75,-15.38,;13.28,-14.9,;11.95,-15.67,;10.61,-14.9,;10.61,-13.35,;11.94,-12.58,;13.28,-13.35,;14.76,-12.86,;13.92,-11.57,;14.88,-10.37,;16.32,-10.92,;17.61,-10.08,;16.25,-12.46,;9.28,-12.59,;7.96,-13.35,;6.62,-12.59,;5.29,-13.37,;6.62,-11.04,;7.95,-10.27,;9.29,-11.04,;7.95,-8.73,;7.95,-7.19,;16.06,-15.6,;17.54,-16,)| Show InChI InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate a...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393099 (CHEMBL2152914 | US10231967, Example 122 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.86,-1.04,;7.1,.3,;5.56,.32,;4.8,1.65,;3.26,1.67,;2.49,.34,;1.59,-.92,;.12,-.45,;-1.22,-1.23,;-2.56,-.46,;-2.55,1.09,;-1.22,1.86,;.11,1.1,;1.57,1.58,;.66,2.82,;1.55,4.07,;1.05,5.53,;3.02,3.61,;4.26,4.53,;3.03,2.07,;-3.88,1.86,;-3.88,3.4,;-5.21,4.17,;-6.55,3.4,;-6.54,1.85,;-5.21,1.09,;-7.87,1.08,;-9.22,.32,;-10.56,-.44,;3.25,-1,;4.78,-1,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM41537 (US10231967, Example 114 | US8865911, 114 | US99189...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.78,-3.08,;7.01,-1.75,;5.47,-1.75,;4.7,-.41,;3.16,-.41,;2.39,-1.75,;1.48,-2.99,;.02,-2.52,;-1.32,-3.29,;-2.65,-2.52,;-2.65,-.98,;-1.32,-.21,;.02,-.98,;1.48,-.5,;.24,.4,;.71,1.87,;-.06,3.2,;2.25,1.87,;3.02,3.2,;2.73,.4,;-3.98,-.21,;-3.98,1.33,;-5.32,2.1,;-6.65,1.33,;-6.65,-.21,;-5.32,-.98,;-7.98,-.98,;-9.32,-1.75,;-10.65,-2.52,;3.16,-3.08,;4.7,-3.08,)| Show InChI InChI=1S/C18H18N4O2/c1-12-4-2-3-5-14(12)10-22-11-15(9-19-22)20-18(23)16-8-17(24-21-16)13-6-7-13/h2-5,8-9,11,13H,6-7,10H2,1H3,(H,20,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398266 (CHEMBL2177305) Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,t:12| Show InChI InChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50393088 (CHEMBL2152903) Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC |r,t:12| Show InChI InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM369585 (US10231967, Example 94-Isomer-1) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)-c2cc(Br)cc(c2)C#N)CC1 |r,wU:13.21,wD:5.5,2.1,c:20,t:16,(7.88,-1.36,;7.11,-2.7,;5.57,-2.7,;4.8,-1.36,;3.26,-1.36,;2.49,-2.7,;1.59,-3.94,;.12,-3.47,;-1.21,-4.24,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.16,;.12,-1.93,;1.59,-1.45,;.44,-.42,;1.07,.99,;.3,2.32,;2.6,.83,;3.63,1.97,;2.92,-.68,;-3.88,-1.16,;-5.21,-1.93,;-6.55,-1.16,;-7.88,-1.93,;-6.55,.38,;-5.21,1.16,;-3.88,.38,;-5.21,2.7,;-5.21,4.24,;3.26,-4.03,;4.8,-4.03,)| Show InChI InChI=1S/C25H25BrN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393100 (CHEMBL2152915 | US10231967, Example 125 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(26.92,-.87,;26.16,.47,;24.62,.49,;23.85,1.82,;22.31,1.84,;21.54,.51,;20.64,-.74,;19.17,-.28,;17.83,-1.06,;16.5,-.28,;16.5,1.26,;17.83,2.03,;19.17,1.27,;20.63,1.75,;19.72,2.99,;20.6,4.25,;20.11,5.7,;22.08,3.78,;23.31,4.7,;22.09,2.24,;15.17,2.03,;15.17,3.57,;13.84,4.34,;13.84,5.88,;12.51,3.57,;12.51,2.02,;13.85,1.26,;11.18,1.25,;9.84,.49,;22.31,-.83,;23.84,-.83,)| Show InChI InChI=1S/C25H25ClN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.260	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM136856 (US10231967, Example 92-Isomer-1 | US8865911, 92 Is...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)-c2cc(OC)cc(c2)C#N)CC1 |r,wD:5.5,13.15,2.1,c:20,t:16,(8.55,-1.36,;7.78,-2.7,;6.24,-2.7,;5.47,-1.36,;3.93,-1.36,;3.16,-2.7,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.16,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.16,;-4.55,-1.93,;-5.88,-1.16,;-7.21,-1.92,;-8.55,-1.15,;-5.88,.38,;-4.55,1.15,;-3.21,.38,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H28N4O2/c1-16-24(28)30-26(29-16)23-13-18(20-10-17(15-27)11-22(12-20)32-3)4-5-19(23)14-25(26)8-6-21(31-2)7-9-25/h4-5,10-13,21H,6-9,14H2,1-3H3,(H2,28,30)/t21-,25-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393099 (CHEMBL2152914 | US10231967, Example 122 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.86,-1.04,;7.1,.3,;5.56,.32,;4.8,1.65,;3.26,1.67,;2.49,.34,;1.59,-.92,;.12,-.45,;-1.22,-1.23,;-2.56,-.46,;-2.55,1.09,;-1.22,1.86,;.11,1.1,;1.57,1.58,;.66,2.82,;1.55,4.07,;1.05,5.53,;3.02,3.61,;4.26,4.53,;3.03,2.07,;-3.88,1.86,;-3.88,3.4,;-5.21,4.17,;-6.55,3.4,;-6.54,1.85,;-5.21,1.09,;-7.87,1.08,;-9.22,.32,;-10.56,-.44,;3.25,-1,;4.78,-1,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393099 (CHEMBL2152914 | US10231967, Example 122 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.86,-1.04,;7.1,.3,;5.56,.32,;4.8,1.65,;3.26,1.67,;2.49,.34,;1.59,-.92,;.12,-.45,;-1.22,-1.23,;-2.56,-.46,;-2.55,1.09,;-1.22,1.86,;.11,1.1,;1.57,1.58,;.66,2.82,;1.55,4.07,;1.05,5.53,;3.02,3.61,;4.26,4.53,;3.03,2.07,;-3.88,1.86,;-3.88,3.4,;-5.21,4.17,;-6.55,3.4,;-6.54,1.85,;-5.21,1.09,;-7.87,1.08,;-9.22,.32,;-10.56,-.44,;3.25,-1,;4.78,-1,)| Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393102 (CHEMBL2152917 | US10231967, Example 20t | US886591...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)| Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM369555 (US10231967, Example 68-Isomer-1) Show SMILES CCC1=N[C@@]2(N=C1N)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)-c1cncc(c1)C#CC |r,wD:15.16,18.24,4.3,c:5,t:2,(-1.8,1.81,;-.26,1.61,;.38,.21,;-.23,-1.2,;.92,-2.22,;2.25,-1.44,;1.91,.07,;2.81,1.32,;-.55,-2.69,;-1.88,-1.92,;-3.21,-2.69,;-3.21,-4.23,;-1.88,-5,;-.55,-4.23,;.92,-4.71,;1.82,-3.47,;2.59,-2.13,;4.13,-2.13,;4.9,-3.47,;4.13,-4.8,;2.59,-4.8,;6.44,-3.47,;7.21,-4.8,;-4.55,-1.93,;-5.88,-2.69,;-7.21,-1.93,;-7.21,-.38,;-5.88,.38,;-4.55,-.38,;-5.88,1.93,;-5.88,3.47,;-5.88,5,)| Show InChI InChI=1S/C27H30N4O/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31)/t22-,26-,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398268 (CHEMBL2177303) Show SMILES CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cc(F)cc2F)c1cccc(c1)-c1cncc(c1)C#CC |r,t:12| Show InChI InChI=1S/C30H24F2N4O/c1-4-7-19-11-21(16-34-15-19)20-8-6-9-22(12-20)30(23-10-18(3)29(37)36(5-2)17-23)25-13-24(31)14-26(32)27(25)28(33)35-30/h6,8-17H,5H2,1-3H3,(H2,33,35)/t30-/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	0.380	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393100 (CHEMBL2152915 | US10231967, Example 125 | US991898...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(26.92,-.87,;26.16,.47,;24.62,.49,;23.85,1.82,;22.31,1.84,;21.54,.51,;20.64,-.74,;19.17,-.28,;17.83,-1.06,;16.5,-.28,;16.5,1.26,;17.83,2.03,;19.17,1.27,;20.63,1.75,;19.72,2.99,;20.6,4.25,;20.11,5.7,;22.08,3.78,;23.31,4.7,;22.09,2.24,;15.17,2.03,;15.17,3.57,;13.84,4.34,;13.84,5.88,;12.51,3.57,;12.51,2.02,;13.85,1.26,;11.18,1.25,;9.84,.49,;22.31,-.83,;23.84,-.83,)| Show InChI InChI=1S/C25H25ClN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50393102 (CHEMBL2152917 | US10231967, Example 20t | US886591...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)| Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM136858 (US10231967, Example 93 | US8865911, 93 | US8865911...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Br)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.88,-1.36,;7.11,-2.7,;5.57,-2.7,;4.8,-1.36,;3.26,-1.36,;2.49,-2.7,;1.59,-3.94,;.12,-3.47,;-1.21,-4.23,;-2.55,-3.47,;-2.55,-1.93,;-1.21,-1.16,;.12,-1.93,;1.59,-1.45,;.34,-.54,;.82,.92,;.05,2.25,;2.36,.92,;3.13,2.25,;2.83,-.54,;-3.88,-1.16,;-5.21,-1.93,;-6.55,-1.16,;-7.88,-1.92,;-6.55,.38,;-5.21,1.15,;-3.88,.38,;-5.21,2.69,;-5.21,4.23,;3.26,-4.03,;4.8,-4.03,)| Show InChI InChI=1S/C25H25BrN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair

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