Compile Data Set for Download or QSAR

Found 1956 hits with Last Name = 'oh' and Initial = 'u'   

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
Transient receptor potential cation channel subfamily V member 1 (Rattus norvegicus (rat))	BDBM50366620 (RESINIFERATOXIN) Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,TLB:23:15:12:24.25.26,THB:16:15:12:24.25.26| Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.				Bioorg Med Chem Lett 9: 2909-14 (1999) BindingDB Entry DOI: 10.7270/Q2HT2PTB
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Rattus norvegicus (rat))	BDBM50052442 ((4-Hydroxy-3-methoxy-phenyl)-acetic acid (2R,3S,3a...) Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,THB:23:15:26.25.24:12| Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description In vitro binding to Rat Vanilloid receptor 1 (VR1) expressing CHO cells compared to capsacin				J Med Chem 46: 3116-26 (2003) Article DOI: 10.1021/jm030089u BindingDB Entry DOI: 10.7270/Q2SB4551
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM143218 (US8940748, 34 | US9029362, 34 | US9687494, 34) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.220	-56.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor IC50s at purified human autoBACE-2 were determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...				US Patent US8940748 (2015) BindingDB Entry DOI: 10.7270/Q2ZC81MM
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242266 (US9416129, 44) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1noc(n1)C1CC1 |r| Show InChI InChI=1S/C20H20ClN5O3S2/c1-20(10-31(27,28)26(2)19(22)24-20)16-14(21)9-15(30-16)12-4-3-5-13(8-12)17-23-18(29-25-17)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.240	-55.8	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242250 (US9416129, 28) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1 |r| Show InChI InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.280	-55.4	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242231 (US9416129, 9) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cncc(c1)-c1ncco1 |r| Show InChI InChI=1S/C17H16ClN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.310	-55.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531563 (CHEMBL4463240) Show SMILES CC(C)Cc1cc2N([C@@H](CS(N)(=O)=O)COc2cc1F)C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C22H24FN3O6S/c1-12(2)5-14-7-18-20(8-16(14)23)31-9-15(11-33(24,29)30)26(18)22(28)13-3-4-19-17(6-13)25-21(27)10-32-19/h3-4,6-8,12,15H,5,9-11H2,1-2H3,(H,25,27)(H2,24,29,30)/t15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>0.316	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523 BindingDB Entry DOI: 10.7270/Q2GT5RP6
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531598 (CHEMBL4572476) Show SMILES CS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C19H17FN2O6S/c1-29(25,26)10-13-8-27-17-7-12(20)3-4-15(17)22(13)19(24)11-2-5-16-14(6-11)21-18(23)9-28-16/h2-7,13H,8-10H2,1H3,(H,21,23)/t13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.316	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523 BindingDB Entry DOI: 10.7270/Q2GT5RP6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242269 (US9416129, 47) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncon1 |r| Show InChI InChI=1S/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)21-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-26-22-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.340	-54.9	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242226 (US9416129, 4) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1cc[nH]n1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.350	-54.9	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242263 (US9416129, 41) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1noc(C)n1 |r| Show InChI InChI=1S/C18H18ClN5O3S2/c1-10-21-16(23-27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)22-18/h4-8H,9H2,1-3H3,(H2,20,22)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.350	-54.9	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM47353 (BDBM143220 | US9029362, 173 | US9687494, 25) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	0.370	-54.7	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor IC50s at purified human autoBACE-2 were determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...				US Patent US8940748 (2015) BindingDB Entry DOI: 10.7270/Q2ZC81MM
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM143227 (US8940748, 52 | US9029362, 52 | US9687494, 52) Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1 |r| Show InChI InChI=1S/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	US Patent	0.370	-54.7	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor IC50s at purified human autoBACE-2 were determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...				US Patent US8940748 (2015) BindingDB Entry DOI: 10.7270/Q2ZC81MM
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242268 (US9416129, 46) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1ncon1 |r| Show InChI InChI=1S/C17H16ClN5O3S2/c1-17(8-28(24,25)23(2)16(19)21-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-26-22-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.410	-54.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM143223 (US8940748, 35 | US9029362, 35 | US9687494, 35) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(C)cn2)ccc1F |r| Show InChI InChI=1S/C18H20FN5O3S/c1-11-4-7-15(21-9-11)16(25)22-12-5-6-14(19)13(8-12)18(2)10-28(26,27)24(3)17(20)23-18/h4-9H,10H2,1-3H3,(H2,20,23)(H,22,25)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.450	-54.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor IC50s at purified human autoBACE-2 were determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...				US Patent US8940748 (2015) BindingDB Entry DOI: 10.7270/Q2ZC81MM
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM143224 (US8940748, 173 | US9687494, 173) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1c(F)ccc(NC(=O)c2ccc(F)cn2)c1F |r| Show InChI InChI=1S/C17H16F3N5O3S/c1-17(8-29(27,28)25(2)16(21)24-17)13-10(19)4-6-11(14(13)20)23-15(26)12-5-3-9(18)7-22-12/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,26)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.470	-54.1	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor IC50s at purified human autoBACE-2 were determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...				US Patent US8940748 (2015) BindingDB Entry DOI: 10.7270/Q2ZC81MM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242250 (US9416129, 28) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1 |r| Show InChI InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	-54.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531587 (CHEMBL4471322) Show SMILES CC(C)Cc1cc2N([C@@H](CC(N)=O)COc2cc1Cl)C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C23H24ClN3O5/c1-12(2)5-14-7-18-20(9-16(14)24)31-10-15(8-21(25)28)27(18)23(30)13-3-4-19-17(6-13)26-22(29)11-32-19/h3-4,6-7,9,12,15H,5,8,10-11H2,1-2H3,(H2,25,28)(H,26,29)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523 BindingDB Entry DOI: 10.7270/Q2GT5RP6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50065428 (CHEMBL3401350) Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				Bioorg Med Chem Lett 25: 1592-6 (2015) Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242270 (US9416129, 48) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncno1 |r| Show InChI InChI=1S/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)22-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-21-26-15/h3-7,9H,8H2,1-2H3,(H2,19,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.630	-53.4	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531593 (CHEMBL4555842) Show SMILES CNC(=O)C[C@H]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C24H26FN3O5/c1-13(2)6-15-8-19-21(10-17(15)25)32-11-16(9-22(29)26-3)28(19)24(31)14-4-5-20-18(7-14)27-23(30)12-33-20/h4-5,7-8,10,13,16H,6,9,11-12H2,1-3H3,(H,26,29)(H,27,30)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523 BindingDB Entry DOI: 10.7270/Q2GT5RP6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM242938 (US9422277, 1) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1ccc([nH]1)-c1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.690	-53.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9422277 (2016) BindingDB Entry DOI: 10.7270/Q2VX0FFW
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242229 (US9416129, 7) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncco1 |r| Show InChI InChI=1S/C18H17FN4O3S2/c1-18(10-28(24,25)23(2)17(20)22-18)15-13(19)9-14(27-15)11-4-3-5-12(8-11)16-21-6-7-26-16/h3-9H,10H2,1-2H3,(H2,20,22)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.730	-53.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531569 (CHEMBL4532472) Show SMILES NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523 BindingDB Entry DOI: 10.7270/Q2GT5RP6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM242270 (US9416129, 48) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncno1 |r| Show InChI InChI=1S/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)22-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-21-26-15/h3-7,9H,8H2,1-2H3,(H2,19,22)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.870	-52.6	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50116766 ((-)-Pramipexole | (6S)-N(6)-propyl-4,5,6,7-tetrahy...) Show SMILES CCCN[C@H]1CCc2nc(N)sc2C1 |r| Show InChI InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.880	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Friedrich-Alexander University Curated by ChEMBL					Assay Description High inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells				J Med Chem 48: 2493-508 (2005) Article DOI: 10.1021/jm049269+ BindingDB Entry DOI: 10.7270/Q2TT4QGT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM143218 (US8940748, 34 | US9029362, 34 | US9687494, 34) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.949	n/a	n/a	n/a	n/a	n/a	n/a	5.01	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The protocol that was used to determine the recited values isdescribed as follows.BACE1 HTRF FRET AssayReagentsNa+-Acetate pH 5.01% Brij-35GlycerolDi...				US Patent US8940748 (2015) BindingDB Entry DOI: 10.7270/Q2ZC81MM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM256742 (US9489013, 13) Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)NC(=N)N(C)S(=O)(=O)[C@@]11CCN(CCC(F)(F)F)C1 |r| Show InChI InChI=1S/C24H28F4N6O4S/c1-22(17-12-15(4-6-18(17)25)31-20(35)19-7-5-16(38-3)13-30-19)23(39(36,37)33(2)21(29)32-22)8-10-34(14-23)11-9-24(26,27)28/h4-7,12-13H,8-11,14H2,1-3H3,(H2,29,32)(H,31,35)/t22-,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242232 (US9416129, 10) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cncc(c1)-c1ncco1 |r| Show InChI InChI=1S/C17H16FN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM256765 (US9489013, 36) Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@]2(CCN(CCC(F)(F)F)C2)S1(=O)=O |r| Show InChI InChI=1S/C23H25F5N6O3S/c1-21(16-11-15(4-5-17(16)25)31-19(35)18-6-3-14(24)12-30-18)22(38(36,37)33(2)20(29)32-21)7-9-34(13-22)10-8-23(26,27)28/h3-6,11-12H,7-10,13H2,1-2H3,(H2,29,32)(H,31,35)/t21-,22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM256742 (US9489013, 13) Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)NC(=N)N(C)S(=O)(=O)[C@@]11CCN(CCC(F)(F)F)C1 |r| Show InChI InChI=1S/C24H28F4N6O4S/c1-22(17-12-15(4-6-18(17)25)31-20(35)19-7-5-16(38-3)13-30-19)23(39(36,37)33(2)21(29)32-22)8-10-34(14-23)11-9-24(26,27)28/h4-7,12-13H,8-11,14H2,1-3H3,(H2,29,32)(H,31,35)/t22-,23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor IC50's at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM256761 (US9489013, 32) Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@]2(CCN(CC3CCOC3)C2)S1(=O)=O |r| Show InChI InChI=1S/C25H30F2N6O4S/c1-24(19-11-18(4-5-20(19)27)30-22(34)21-6-3-17(26)12-29-21)25(38(35,36)32(2)23(28)31-24)8-9-33(15-25)13-16-7-10-37-14-16/h3-6,11-12,16H,7-10,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t16?,24-,25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor IC50's at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM256765 (US9489013, 36) Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@]2(CCN(CCC(F)(F)F)C2)S1(=O)=O |r| Show InChI InChI=1S/C23H25F5N6O3S/c1-21(16-11-15(4-5-17(16)25)31-19(35)18-6-3-14(24)12-30-18)22(38(36,37)33(2)20(29)32-21)7-9-34(13-22)10-8-23(26,27)28/h3-6,11-12H,7-10,13H2,1-2H3,(H2,29,32)(H,31,35)/t21-,22-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor IC50's at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM256738 (US9489013, 9) Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)NC(=N)N(C)S(=O)(=O)[C@@]11CCN(CC2CCOC2)C1 |r| Show InChI InChI=1S/C26H33FN6O5S/c1-25(20-12-18(4-6-21(20)27)30-23(34)22-7-5-19(37-3)13-29-22)26(39(35,36)32(2)24(28)31-25)9-10-33(16-26)14-17-8-11-38-15-17/h4-7,12-13,17H,8-11,14-16H2,1-3H3,(H2,28,31)(H,30,34)/t17?,25-,26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM256786 (US9489013, 57) Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)NC(=N)N(C)S(=O)(=O)[C@@]11CCN(C1)S(=O)(=O)CC(C)C |r| Show InChI InChI=1S/C25H33FN6O6S2/c1-16(2)14-39(34,35)32-11-10-25(15-32)24(3,30-23(27)31(4)40(25,36)37)19-12-17(6-8-20(19)26)29-22(33)21-9-7-18(38-5)13-28-21/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H2,27,30)(H,29,33)/t24-,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM256789 (US9489013, 60) Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)NC(=N)N(C)S(=O)(=O)[C@@]11CCN(C1)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C24H29FN6O6S2/c1-23(18-12-15(4-8-19(18)25)28-21(32)20-9-5-16(37-3)13-27-20)24(39(35,36)30(2)22(26)29-23)10-11-31(14-24)38(33,34)17-6-7-17/h4-5,8-9,12-13,17H,6-7,10-11,14H2,1-3H3,(H2,26,29)(H,28,32)/t23-,24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM256808 (US9489013, 79) Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@]2(CCN(C2)S(=O)(=O)C2CC2)S1(=O)=O |r| Show InChI InChI=1S/C23H26F2N6O5S2/c1-22(17-11-15(4-7-18(17)25)28-20(32)19-8-3-14(24)12-27-19)23(38(35,36)30(2)21(26)29-22)9-10-31(13-23)37(33,34)16-5-6-16/h3-4,7-8,11-12,16H,5-6,9-10,13H2,1-2H3,(H2,26,29)(H,28,32)/t22-,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM256785 (US9489013, 56) Show SMILES CCS(=O)(=O)N1CC[C@@]2(C1)[C@](C)(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F |r| Show InChI InChI=1S/C23H29FN6O6S2/c1-5-37(32,33)30-11-10-23(14-30)22(2,28-21(25)29(3)38(23,34)35)17-12-15(6-8-18(17)24)27-20(31)19-9-7-16(36-4)13-26-19/h6-9,12-13H,5,10-11,14H2,1-4H3,(H2,25,28)(H,27,31)/t22-,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM256761 (US9489013, 32) Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@]2(CCN(CC3CCOC3)C2)S1(=O)=O |r| Show InChI InChI=1S/C25H30F2N6O4S/c1-24(19-11-18(4-5-20(19)27)30-22(34)21-6-3-17(26)12-29-21)25(38(35,36)32(2)23(28)31-24)8-9-33(15-25)13-16-7-10-37-14-16/h3-6,11-12,16H,7-10,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t16?,24-,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...				US Patent US9489013 (2016) BindingDB Entry DOI: 10.7270/Q2Q81C18
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM143222 (US8940748, 40di | US9029362, 40di | US9687494, 40d...) Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1 |r| Show InChI InChI=1S/C17H18F2N6O4S/c1-17(8-30(27,28)25(2)16(20)24-17)10-4-9(5-11(18)14(10)19)23-15(26)12-6-22-13(29-3)7-21-12/h4-7H,8H2,1-3H3,(H2,20,24)(H,23,26)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.05	n/a	n/a	n/a	n/a	n/a	n/a	5.01	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The protocol that was used to determine the recited values isdescribed as follows.BACE1 HTRF FRET AssayReagentsNa+-Acetate pH 5.01% Brij-35GlycerolDi...				US Patent US8940748 (2015) BindingDB Entry DOI: 10.7270/Q2ZC81MM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242254 (US9416129, 32) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cc(ccc1F)-c1nnco1 |r| Show InChI InChI=1S/C17H15F2N5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(19)6-13(28-14)10-5-9(3-4-11(10)18)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10	-52.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242264 (US9416129, 42) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1noc(C)n1 |r| Show InChI InChI=1S/C18H18FN5O3S2/c1-10-21-16(23-27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)22-18/h4-8H,9H2,1-3H3,(H2,20,22)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10	-52.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242271 (US9416129, 49) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1ccnc(c1)-c1nc(C)no1 |r| Show InChI InChI=1S/C17H17ClN6O3S2/c1-9-21-15(27-23-9)12-6-10(4-5-20-12)13-7-11(18)14(28-13)17(2)8-29(25,26)24(3)16(19)22-17/h4-7H,8H2,1-3H3,(H2,19,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10	-52.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242251 (US9416129, 29) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cc(F)cc(c1)-c1nnco1 |r| Show InChI InChI=1S/C17H15F2N5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(19)6-13(28-14)9-3-10(5-11(18)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.20	-51.8	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM143219 (US8940748, 26 | US9029362, 26 | US9687494, 26) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F |r| Show InChI InChI=1S/C18H17F4N5O3S/c1-17(9-31(29,30)27(2)16(23)26-17)12-7-11(4-5-13(12)19)25-15(28)14-6-3-10(8-24-14)18(20,21)22/h3-8H,9H2,1-2H3,(H2,23,26)(H,25,28)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.26	n/a	n/a	n/a	n/a	n/a	n/a	5.01	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The protocol that was used to determine the recited values isdescribed as follows.BACE1 HTRF FRET AssayReagentsNa+-Acetate pH 5.01% Brij-35GlycerolDi...				US Patent US8940748 (2015) BindingDB Entry DOI: 10.7270/Q2ZC81MM
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242251 (US9416129, 29) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cc(F)cc(c1)-c1nnco1 |r| Show InChI InChI=1S/C17H15F2N5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(19)6-13(28-14)9-3-10(5-11(18)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.30	-51.6	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM50531587 (CHEMBL4471322) Show SMILES CC(C)Cc1cc2N([C@@H](CC(N)=O)COc2cc1Cl)C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C23H24ClN3O5/c1-12(2)5-14-7-18-20(9-16(14)24)31-10-15(8-21(25)28)27(18)23(30)13-3-4-19-17(6-13)26-22(29)11-32-19/h3-4,6-7,9,12,15H,5,8,10-11H2,1-2H3,(H2,25,28)(H,26,29)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523 BindingDB Entry DOI: 10.7270/Q2GT5RP6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242228 (US9416129, 6) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1ncco1 |r| Show InChI InChI=1S/C18H17ClN4O3S2/c1-18(10-28(24,25)23(2)17(20)22-18)15-13(19)9-14(27-15)11-4-3-5-12(8-11)16-21-6-7-26-16/h3-9H,10H2,1-2H3,(H2,20,22)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.40	-51.4	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242223 (US9416129, 1) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1 |r| Show InChI InChI=1S/C17H16ClN5O3S2/c1-17(8-28(24,25)23(2)16(19)21-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-22-20-9-26-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	-51.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242282 (US9416129, 60) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-n1cccn1 |r| Show InChI InChI=1S/C18H18ClN5O2S2/c1-18(11-28(25,26)23(2)17(20)22-18)16-14(19)10-15(27-16)12-5-3-6-13(9-12)24-8-4-7-21-24/h3-10H,11H2,1-2H3,(H2,20,22)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	-51.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair

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