Compile Data Set for Download or QSAR

Found 219 hits with Last Name = 'hochstrasser' and Initial = 'r'   

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
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541792 (CHEMBL4635011) Show SMILES Cn1cc(cn1)C(=O)N1CC(C1)Oc1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C23H22ClN5O3/c1-23(2)20-6-15(24)4-5-19(20)22(31)29(23)16-7-17(10-25-9-16)32-18-12-28(13-18)21(30)14-8-26-27(3)11-14/h4-11,18H,12-13H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541786 (CHEMBL4647543) Show SMILES CCS(=O)(=O)N1CC(C1)Oc1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C20H22ClN3O4S/c1-4-29(26,27)23-11-16(12-23)28-15-8-14(9-22-10-15)24-19(25)17-6-5-13(21)7-18(17)20(24,2)3/h5-10,16H,4,11-12H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP11B2 in HEK293 cell assessed as reduction in 18-hyroxycorticosterone by LC/MS-MS method				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432614 (CHEMBL2347198) Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:25| Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432615 (CHEMBL2347197) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432608 (CHEMBL2347204 | US8754075, 4) Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541786 (CHEMBL4647543) Show SMILES CCS(=O)(=O)N1CC(C1)Oc1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C20H22ClN3O4S/c1-4-29(26,27)23-11-16(12-23)28-15-8-14(9-22-10-15)24-19(25)17-6-5-13(21)7-18(17)20(24,2)3/h5-10,16H,4,11-12H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP11B2 in HEK293 cell assessed as reduction in aldosterone by LC/MS-MS method				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM279728 (5-Chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-...) Show SMILES Cn1cc(cn1)C(=O)N1CC2(C1)CN(C2)c1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C25H25ClN6O2/c1-24(2)21-6-17(26)4-5-20(21)23(34)32(24)19-7-18(9-27-10-19)30-12-25(13-30)14-31(15-25)22(33)16-8-28-29(3)11-16/h4-11H,12-15H2,1-3H3	PDB UniProtKB/SwissProt 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
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541785 (CHEMBL4635517) Show SMILES CC1(C)N(C(=O)c2ccc(Cl)cc12)c1cncc(c1)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C20H23ClN4O3S/c1-20(2)18-10-14(21)4-5-17(18)19(26)25(20)16-11-15(12-22-13-16)23-6-8-24(9-7-23)29(3,27)28/h4-5,10-13H,6-9H2,1-3H3	PDB UniProtKB/SwissProt 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
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 | US9296734, 102) Show SMILES C[C@]1(C[C@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541783 (CHEMBL4642895) Show SMILES CCS(=O)(=O)N1CCC(CC1)c1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C22H26ClN3O3S/c1-4-30(28,29)25-9-7-15(8-10-25)16-11-18(14-24-13-16)26-21(27)19-6-5-17(23)12-20(19)22(26,2)3/h5-6,11-15H,4,7-10H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541791 (CHEMBL4642138) Show SMILES Cc1ccncc1C(=O)N1CC(C1)Oc1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C25H23ClN4O3/c1-15-6-7-27-12-21(15)23(31)29-13-19(14-29)33-18-9-17(10-28-11-18)30-24(32)20-5-4-16(26)8-22(20)25(30,2)3/h4-12,19H,13-14H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541764 (CHEMBL4645158) Show SMILES C[C@@H]1N(C(=O)c2ccc(Cl)cc12)c1cncc2[C@@H](CCCc12)NC(C)=O |r| Show InChI InChI=1S/C20H20ClN3O2/c1-11-16-8-13(21)6-7-15(16)20(26)24(11)19-10-22-9-17-14(19)4-3-5-18(17)23-12(2)25/h6-11,18H,3-5H2,1-2H3,(H,23,25)/t11-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541786 (CHEMBL4647543) Show SMILES CCS(=O)(=O)N1CC(C1)Oc1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C20H22ClN3O4S/c1-4-29(26,27)23-11-16(12-23)28-15-8-14(9-22-10-15)24-19(25)17-6-5-13(21)7-18(17)20(24,2)3/h5-10,16H,4,11-12H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541789 (CHEMBL4646980) Show SMILES CC(=O)N1CCC(CC1)Oc1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C22H24ClN3O3/c1-14(27)25-8-6-17(7-9-25)29-18-11-16(12-24-13-18)26-21(28)19-5-4-15(23)10-20(19)22(26,2)3/h4-5,10-13,17H,6-9H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432631 (CHEMBL2347212) Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541790 (CHEMBL4632945) Show SMILES CC1(C)N(C(=O)c2ccc(Cl)cc12)c1cncc(OC2CN(C2)C(=O)c2ncccc2Cl)c1 Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2)19-8-14(25)5-6-18(19)22(31)30(24)15-9-16(11-27-10-15)33-17-12-29(13-17)23(32)21-20(26)4-3-7-28-21/h3-11,17H,12-13H2,1-2H3	PDB UniProtKB/SwissProt 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
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541782 (CHEMBL4644311) Show SMILES CC(=O)N1CCC(CC1)c1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C22H24ClN3O2/c1-14(27)25-8-6-15(7-9-25)16-10-18(13-24-12-16)26-21(28)19-5-4-17(23)11-20(19)22(26,2)3/h4-5,10-13,15H,6-9H2,1-3H3	PDB UniProtKB/SwissProt 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
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432614 (CHEMBL2347198) Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:25| Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541768 (CHEMBL4647877) Show SMILES CCC(=O)N[C@@H]1CCCc2c1cncc2N1[C@@H](C)c2cc(Cl)ccc2C1=O |r| Show InChI InChI=1S/C21H22ClN3O2/c1-3-20(26)24-18-6-4-5-14-17(18)10-23-11-19(14)25-12(2)16-9-13(22)7-8-15(16)21(25)27/h7-12,18H,3-6H2,1-2H3,(H,24,26)/t12-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541788 (CHEMBL4638889) Show SMILES CC(=O)N1CC[C@@H](C1)Oc1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C |r| Show InChI InChI=1S/C21H22ClN3O3/c1-13(26)24-7-6-16(12-24)28-17-9-15(10-23-11-17)25-20(27)18-5-4-14(22)8-19(18)21(25,2)3/h4-5,8-11,16H,6-7,12H2,1-3H3/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541765 (CHEMBL4639314) Show SMILES CC[C@H]1N(C(=O)c2ccc(Cl)cc12)c1cncc2[C@@H](CCCc12)NC(C)=O |r| Show InChI InChI=1S/C21H22ClN3O2/c1-3-19-16-9-13(22)7-8-15(16)21(27)25(19)20-11-23-10-17-14(20)5-4-6-18(17)24-12(2)26/h7-11,18-19H,3-6H2,1-2H3,(H,24,26)/t18-,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541779 (CHEMBL4632486) Show SMILES C[C@@H](NS(C)(=O)=O)c1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C |r| Show InChI InChI=1S/C18H20ClN3O3S/c1-11(21-26(4,24)25)12-7-14(10-20-9-12)22-17(23)15-6-5-13(19)8-16(15)18(22,2)3/h5-11,21H,1-4H3/t11-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541784 (CHEMBL4634550) Show SMILES CC(=O)N1CCN(CC1)c1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C21H23ClN4O2/c1-14(27)24-6-8-25(9-7-24)16-11-17(13-23-12-16)26-20(28)18-5-4-15(22)10-19(18)21(26,2)3/h4-5,10-13H,6-9H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541781 (CHEMBL4643528) Show SMILES Cc1cccnc1C(=O)NCc1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C23H21ClN4O2/c1-14-5-4-8-26-20(14)21(29)27-12-15-9-17(13-25-11-15)28-22(30)18-7-6-16(24)10-19(18)23(28,2)3/h4-11,13H,12H2,1-3H3,(H,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432606 (CHEMBL2347206 | US8999980, I-53) Show SMILES NC1=N[C@](CCO1)(C(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432599 (CHEMBL2347209 | US8999980, I-8) Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4O2/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432620 (CHEMBL2347192) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:22| Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432631 (CHEMBL2347212) Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432602 (CHEMBL2347188) Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541787 (CHEMBL4634463) Show SMILES CC(=O)N1CC[C@H](C1)Oc1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C |r| Show InChI InChI=1S/C21H22ClN3O3/c1-13(26)24-7-6-16(12-24)28-17-9-15(10-23-11-17)25-20(27)18-5-4-14(22)8-19(18)21(25,2)3/h4-5,8-11,16H,6-7,12H2,1-3H3/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432610 (CHEMBL2347202) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 | US9296734, 102) Show SMILES C[C@]1(C[C@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432619 (CHEMBL2347193) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,t:2| Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541770 (CHEMBL4640951) Show SMILES CC[C@@H]1N(C(=O)c2ccc(Cl)cc12)c1cncc2[C@@H](CCCc12)NC(=O)CC |r| Show InChI InChI=1S/C22H24ClN3O2/c1-3-19-16-10-13(23)8-9-15(16)22(28)26(19)20-12-24-11-17-14(20)6-5-7-18(17)25-21(27)4-2/h8-12,18-19H,3-7H2,1-2H3,(H,25,27)/t18-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432602 (CHEMBL2347188) Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432619 (CHEMBL2347193) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,t:2| Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432615 (CHEMBL2347197) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432603 (CHEMBL2347187 | US9296734, 59) Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432610 (CHEMBL2347202) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432629 (CHEMBL2347214) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14F4N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432609 (CHEMBL2347203 | US8999980, I-6) Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM279736 (US10035804, Example 7) Show SMILES Cc1ccncc1C(=O)N1CC2(C1)CN(C2)c1cncc(c1)N1C(=O)c2ccc(Cl)cc2C1(C)C Show InChI InChI=1S/C27H26ClN5O2/c1-17-6-7-29-12-22(17)24(34)32-15-27(16-32)13-31(14-27)19-9-20(11-30-10-19)33-25(35)21-5-4-18(28)8-23(21)26(33,2)3/h4-12H,13-16H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432631 (CHEMBL2347212) Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432598 (CHEMBL2347210) Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C17H14ClF3N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50541794 (CHEMBL4640361) Show SMILES CCS(=O)(=O)N1CC2(CN(C2)c2cncc(c2)N2C(=O)c3ccc(Cl)cc3C2(C)C)C1 Show InChI InChI=1S/C22H25ClN4O3S/c1-4-31(29,30)26-13-22(14-26)11-25(12-22)16-8-17(10-24-9-16)27-20(28)18-6-5-15(23)7-19(18)21(27,2)3/h5-10H,4,11-14H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay				J Med Chem 63: 6876-6897 (2020) Article DOI: 10.1021/acs.jmedchem.0c00233 BindingDB Entry DOI: 10.7270/Q2H998RZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432620 (CHEMBL2347192) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:22| Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432620 (CHEMBL2347192) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F |r,t:22| Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair

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