Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'gurrell' and Initial = 'ik'   

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))	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))	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 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 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))	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))	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))	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 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))	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))	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))	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
Beta-secretase 1 (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 MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.600	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				3D Structure (crystal)
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	n/a	n/a	0.900	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 decrease in sAPP-beta release after 16 to 17 hrs				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	n/a	n/a	0.900	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))	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	n/a	n/a	0.910	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 decrease in sAPP-beta release after 16 to 17 hrs				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	n/a	n/a	1.10	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 decrease in sAPP-beta release after 16 to 17 hrs				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	n/a	n/a	1.5	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 decrease in sAPP-beta release after 16 to 17 hrs				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	n/a	n/a	2	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 decrease in sAPP-beta release after 16 to 17 hrs				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
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50257167 (CHEMBL2325619) Show SMILES Cc1[nH]ncc1-c1cc(ccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1ncns1)C(F)(F)F Show InChI InChI=1S/C20H13F3N6O3S2/c1-11-16(9-26-28-11)15-7-13(20(21,22)23)2-4-18(15)32-17-5-3-14(6-12(17)8-24)34(30,31)29-19-25-10-27-33-19/h2-7,9-10H,1H3,(H,26,28)(H,25,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...				J Med Chem 60: 7029-7042 (2017) Article DOI: 10.1021/acs.jmedchem.7b00598 BindingDB Entry DOI: 10.7270/Q21G0PQF
					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	n/a	n/a	2.70	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 decrease in sAPP-beta release after 16 to 17 hrs				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	n/a	n/a	2.90	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 decrease in sAPP-beta release after 16 to 17 hrs				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
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50257179 (CHEMBL2325622) Show SMILES CN1CC(C1)n1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1 Show InChI InChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(22)2-3-18(14)33-19-7-16(24)20(8-15(19)23)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...				J Med Chem 60: 7029-7042 (2017) Article DOI: 10.1021/acs.jmedchem.7b00598 BindingDB Entry DOI: 10.7270/Q21G0PQF
					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	n/a	n/a	3.40	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 decrease in sAPP-beta release after 16 to 17 hrs				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
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50257166 (CHEMBL2325330) Show SMILES Clc1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc2ncns2)c(c1)-c1cn[nH]c1 Show InChI InChI=1S/C18H11ClN6O3S2/c19-13-1-3-17(15(6-13)12-8-22-23-9-12)28-16-4-2-14(5-11(16)7-20)30(26,27)25-18-21-10-24-29-18/h1-6,8-10H,(H,22,23)(H,21,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...				J Med Chem 60: 7029-7042 (2017) Article DOI: 10.1021/acs.jmedchem.7b00598 BindingDB Entry DOI: 10.7270/Q21G0PQF
					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	n/a	n/a	4.80	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 decrease in sAPP-beta release after 16 to 17 hrs				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
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50257216 (CHEMBL2325350) Show SMILES Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1 Show InChI InChI=1S/C18H12ClF2N5O3S2/c1-26-14(4-5-23-26)11-6-10(19)2-3-15(11)29-16-7-13(21)17(8-12(16)20)31(27,28)25-18-22-9-24-30-18/h2-9H,1H3,(H,22,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...				J Med Chem 60: 7029-7042 (2017) Article DOI: 10.1021/acs.jmedchem.7b00598 BindingDB Entry DOI: 10.7270/Q21G0PQF
					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	n/a	n/a	5.90	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 decrease in sAPP-beta release after 16 to 17 hrs				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	n/a	n/a	7	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 decrease in sAPP-beta release after 16 to 17 hrs				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	n/a	n/a	7	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 decrease in sAPP-beta release after 16 to 17 hrs				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
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50257180 (CHEMBL2325317) Show SMILES CN1CC(C1)n1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1cscn1 Show InChI InChI=1S/C22H18ClF2N5O3S2/c1-29-9-14(10-29)30-18(4-5-27-30)15-6-13(23)2-3-19(15)33-20-7-17(25)21(8-16(20)24)35(31,32)28-22-11-34-12-26-22/h2-8,11-12,14,28H,9-10H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...				J Med Chem 60: 7029-7042 (2017) Article DOI: 10.1021/acs.jmedchem.7b00598 BindingDB Entry DOI: 10.7270/Q21G0PQF
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50257178 (CHEMBL2325627) Show SMILES Nc1n[nH]cc1-c1cc(ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1nncs1)C(F)(F)F Show InChI InChI=1S/C18H11ClF4N6O3S2/c19-11-4-15(34(30,31)29-17-28-26-7-33-17)12(20)5-14(11)32-13-2-1-8(18(21,22)23)3-9(13)10-6-25-27-16(10)24/h1-7H,(H,28,29)(H3,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...				J Med Chem 60: 7029-7042 (2017) Article DOI: 10.1021/acs.jmedchem.7b00598 BindingDB Entry DOI: 10.7270/Q21G0PQF
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50257214 (CHEMBL2325601) Show SMILES Nc1n[nH]cc1-c1cc(ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1)C(F)(F)F Show InChI InChI=1S/C19H12ClF4N5O3S2/c20-12-4-16(34(30,31)29-17-7-33-8-26-17)13(21)5-15(12)32-14-2-1-9(19(22,23)24)3-10(14)11-6-27-28-18(11)25/h1-8,29H,(H3,25,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...				J Med Chem 60: 7029-7042 (2017) Article DOI: 10.1021/acs.jmedchem.7b00598 BindingDB Entry DOI: 10.7270/Q21G0PQF
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50257168 (CHEMBL2325013) Show SMILES Nc1cc(ccn1)-c1cc(Cl)ccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1ncns1 Show InChI InChI=1S/C20H13ClN6O3S2/c21-14-1-3-18(16(9-14)12-5-6-24-19(23)8-12)30-17-4-2-15(7-13(17)10-22)32(28,29)27-20-25-11-26-31-20/h1-9,11H,(H2,23,24)(H,25,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States. Curated by ChEMBL					Assay Description Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...				J Med Chem 60: 7029-7042 (2017) Article DOI: 10.1021/acs.jmedchem.7b00598 BindingDB Entry DOI: 10.7270/Q21G0PQF
					More data for this Ligand-Target Pair

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