Compile Data Set for Download or QSAR

Found 459 hits with Last Name = 'kitas' and Initial = 'e'   

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
Presenilin-1 (Homo sapiens (Human))	BDBM50477148 (CHEMBL235870) Show SMILES CC(OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C22H20F5N3O4/c1-12(34-20(33)28-11-21(23,24)22(25,26)27)18(31)29-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30(2)19(17)32/h3-10,12,17H,11H2,1-2H3,(H,28,33)(H,29,31)/t12?,17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.00200	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477143 (CHEMBL392113) Show SMILES CC(C(=O)NCc1ccccc1)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C26H25N3O3/c1-17(24(30)27-16-18-10-4-3-5-11-18)25(31)28-23-21-14-7-6-12-19(21)20-13-8-9-15-22(20)29(2)26(23)32/h3-15,17,23H,16H2,1-2H3,(H,27,30)(H,28,31)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0150	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 gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477136 (CHEMBL235659) Show SMILES CC(C(=O)NCC(F)(F)F)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C21H20F3N3O3/c1-12(18(28)25-11-21(22,23)24)19(29)26-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)27(2)20(17)30/h3-10,12,17H,11H2,1-2H3,(H,25,28)(H,26,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0200	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 gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477131 (CHEMBL235869) Show SMILES CC(C(=O)NCCC(F)(F)F)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C22H22F3N3O3/c1-13(19(29)26-12-11-22(23,24)25)20(30)27-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)28(2)21(18)31/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0240	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477131 (CHEMBL235869) Show SMILES CC(C(=O)NCCC(F)(F)F)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C22H22F3N3O3/c1-13(19(29)26-12-11-22(23,24)25)20(30)27-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)28(2)21(18)31/h3-10,13,18H,11-12H2,1-2H3,(H,26,29)(H,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0370	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 gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477136 (CHEMBL235659) Show SMILES CC(C(=O)NCC(F)(F)F)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C21H20F3N3O3/c1-12(18(28)25-11-21(22,23)24)19(29)26-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)27(2)20(17)30/h3-10,12,17H,11H2,1-2H3,(H,25,28)(H,26,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0420	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477143 (CHEMBL392113) Show SMILES CC(C(=O)NCc1ccccc1)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C26H25N3O3/c1-17(24(30)27-16-18-10-4-3-5-11-18)25(31)28-23-21-14-7-6-12-19(21)20-13-8-9-15-22(20)29(2)26(23)32/h3-15,17,23H,16H2,1-2H3,(H,27,30)(H,28,31)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0750	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477134 (CHEMBL393542) Show SMILES CC(C(=O)NCC1CC1)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C23H25N3O3/c1-14(21(27)24-13-15-11-12-15)22(28)25-20-18-9-4-3-7-16(18)17-8-5-6-10-19(17)26(2)23(20)29/h3-10,14-15,20H,11-13H2,1-2H3,(H,24,27)(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0900	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 gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477134 (CHEMBL393542) Show SMILES CC(C(=O)NCC1CC1)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C23H25N3O3/c1-14(21(27)24-13-15-11-12-15)22(28)25-20-18-9-4-3-7-16(18)17-8-5-6-10-19(17)26(2)23(20)29/h3-10,14-15,20H,11-13H2,1-2H3,(H,24,27)(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.210	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477145 (CHEMBL235648) Show SMILES C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C26H23F2N3O3/c1-15(24(32)29-14-16-11-17(27)13-18(28)12-16)25(33)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(23)34/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)/t15-,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477146 (CHEMBL428374) Show SMILES CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C22H20F5N3O3/c1-12(18(31)28-11-21(23,24)22(25,26)27)19(32)29-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30(2)20(17)33/h3-10,12,17H,11H2,1-2H3,(H,28,31)(H,29,32)/t12?,17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477142 (CHEMBL235226) Show SMILES C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C22H20F5N3O4/c1-12(34-20(33)28-11-21(23,24)22(25,26)27)18(31)29-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30(2)19(17)32/h3-10,12,17H,11H2,1-2H3,(H,28,33)(H,29,31)/t12-,17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50273103 (3-[(3-methylbenzene)sulfonyl]-1-({4-[({[(3-methylb...) Show SMILES Cc1cccc(c1)S(=O)(=O)NC(=O)NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(C)c2)cc1 Show InChI InChI=1S/C24H26N4O6S2/c1-17-5-3-7-21(13-17)35(31,32)27-23(29)25-15-19-9-11-20(12-10-19)16-26-24(30)28-36(33,34)22-8-4-6-18(2)14-22/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate				Bioorg Med Chem Lett 18: 4708-12 (2008) Article DOI: 10.1016/j.bmcl.2008.06.103 BindingDB Entry DOI: 10.7270/Q26W99W7
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415679 (US10428108, Example 88) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)CC(Oc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C32H29Cl3F5N3O5/c1-17(2)26(28(45)32(39,40)30(47)41-16-31(36,37)38)43-29(46)27(18-7-4-3-5-8-18)42-25(44)15-24(19-11-12-22(34)23(35)13-19)48-21-10-6-9-20(33)14-21/h3-14,17,24,26-27H,15-16H2,1-2H3,(H,41,47)(H,42,44)(H,43,46)/t24?,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415662 (US10428108, Example 72 | US10428108, Example 93) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)CC(Oc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C32H29Cl3F5N3O5/c1-17(2)26(28(45)32(39,40)30(47)41-16-31(36,37)38)43-29(46)27(18-6-4-3-5-7-18)42-25(44)15-24(19-8-13-22(34)23(35)14-19)48-21-11-9-20(33)10-12-21/h3-14,17,24,26-27H,15-16H2,1-2H3,(H,41,47)(H,42,44)(H,43,46)/t24?,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50478057 (CHEMBL256059) Show SMILES COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F |r| Show InChI InChI=1S/C20H19ClF4N2O4S/c1-31-16-7-2-12(17(22)18(16)23)11-27(15-10-20(24,25)8-9-26-19(15)28)32(29,30)14-5-3-13(21)4-6-14/h2-7,15H,8-11H2,1H3,(H,26,28)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA				Bioorg Med Chem Lett 18: 304-8 (2008) Article DOI: 10.1016/j.bmcl.2007.10.074 BindingDB Entry DOI: 10.7270/Q2J105X3
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477145 (CHEMBL235648) Show SMILES C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C26H23F2N3O3/c1-15(24(32)29-14-16-11-17(27)13-18(28)12-16)25(33)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(23)34/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)/t15-,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50273103 (3-[(3-methylbenzene)sulfonyl]-1-({4-[({[(3-methylb...) Show SMILES Cc1cccc(c1)S(=O)(=O)NC(=O)NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(C)c2)cc1 Show InChI InChI=1S/C24H26N4O6S2/c1-17-5-3-7-21(13-17)35(31,32)27-23(29)25-15-19-9-11-20(12-10-19)16-26-24(30)28-36(33,34)22-8-4-6-18(2)14-22/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human liver fructose-1,6-bisphosphatase				Bioorg Med Chem Lett 18: 4708-12 (2008) Article DOI: 10.1016/j.bmcl.2008.06.103 BindingDB Entry DOI: 10.7270/Q26W99W7
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415659 (US10428108, Example 69) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)\C=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C26H24Cl2F5N3O4/c1-14(2)20(22(38)26(32,33)24(40)34-13-25(29,30)31)36-23(39)21(16-6-10-18(28)11-7-16)35-19(37)12-5-15-3-8-17(27)9-4-15/h3-12,14,20-21H,13H2,1-2H3,(H,34,40)(H,35,37)(H,36,39)/b12-5+/t20-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415683 (US10428108, Example 92) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](Oc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C32H28Cl4F5N3O5/c1-16(2)26(28(46)32(40,41)30(48)42-15-31(37,38)39)44-29(47)27(17-3-6-19(33)7-4-17)43-25(45)14-24(18-5-12-22(35)23(36)13-18)49-21-10-8-20(34)9-11-21/h3-13,16,24,26-27H,14-15H2,1-2H3,(H,42,48)(H,43,45)(H,44,47)/t24-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477147 (CHEMBL235216) Show SMILES CCOCCNC(=O)C(C)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C23H27N3O4/c1-4-30-14-13-24-21(27)15(2)22(28)25-20-18-11-6-5-9-16(18)17-10-7-8-12-19(17)26(3)23(20)29/h5-12,15,20H,4,13-14H2,1-3H3,(H,24,27)(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477146 (CHEMBL428374) Show SMILES CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C22H20F5N3O3/c1-12(18(31)28-11-21(23,24)22(25,26)27)19(32)29-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30(2)20(17)33/h3-10,12,17H,11H2,1-2H3,(H,28,31)(H,29,32)/t12?,17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415661 (US10428108, Example 71) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(Oc1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C33H32Cl2F5N3O5/c1-19(2)28(29(45)33(39,40)31(47)41-18-32(36,37)38)43-30(46)25(15-20-9-5-3-6-10-20)42-27(44)17-26(48-22-11-7-4-8-12-22)21-13-14-23(34)24(35)16-21/h3-14,16,19,25-26,28H,15,17-18H2,1-2H3,(H,41,47)(H,42,44)(H,43,46)/t25-,26?,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477137 (CHEMBL235427) Show SMILES CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C26H23F2N3O3/c1-15(24(32)29-14-16-11-17(27)13-18(28)12-16)25(33)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(23)34/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)/t15?,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10	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 gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477147 (CHEMBL235216) Show SMILES CCOCCNC(=O)C(C)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C23H27N3O4/c1-4-30-14-13-24-21(27)15(2)22(28)25-20-18-11-6-5-9-16(18)17-10-7-8-12-19(17)26(3)23(20)29/h5-12,15,20H,4,13-14H2,1-3H3,(H,24,27)(H,25,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50478077 (CHEMBL403332) Show SMILES FC1(F)CCNC(=O)[C@@H](C1)N(Cc1ccc(cc1)C(=O)NC1CC1)S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H24ClF2N3O4S/c24-17-5-9-19(10-6-17)34(32,33)29(20-13-23(25,26)11-12-27-22(20)31)14-15-1-3-16(4-2-15)21(30)28-18-7-8-18/h1-6,9-10,18,20H,7-8,11-14H2,(H,27,31)(H,28,30)/t20-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA				Bioorg Med Chem Lett 18: 304-8 (2008) Article DOI: 10.1016/j.bmcl.2007.10.074 BindingDB Entry DOI: 10.7270/Q2J105X3
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415671 (US10428108, Example 81) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](Oc1cccc(Cl)c1)c1ccccc1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C32H31ClF5N3O5/c1-19(2)26(28(43)32(37,38)30(45)39-18-31(34,35)36)41-29(44)27(21-12-7-4-8-13-21)40-25(42)17-24(20-10-5-3-6-11-20)46-23-15-9-14-22(33)16-23/h3-16,19,24,26-27H,17-18H2,1-2H3,(H,39,45)(H,40,42)(H,41,44)/t24-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415680 (US10428108, Example 89) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)CC(Oc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C32H28Cl4F5N3O5/c1-16(2)26(28(46)32(40,41)30(48)42-15-31(37,38)39)44-29(47)27(17-6-9-19(33)10-7-17)43-25(45)14-24(18-8-11-22(35)23(36)12-18)49-21-5-3-4-20(34)13-21/h3-13,16,24,26-27H,14-15H2,1-2H3,(H,42,48)(H,43,45)(H,44,47)/t24?,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50273102 (3-[(3-chlorobenzene)sulfonyl]-1-({4-[({[(3-chlorob...) Show SMILES Clc1cccc(c1)S(=O)(=O)NC(=O)NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C22H20Cl2N4O6S2/c23-17-3-1-5-19(11-17)35(31,32)27-21(29)25-13-15-7-9-16(10-8-15)14-26-22(30)28-36(33,34)20-6-2-4-18(24)12-20/h1-12H,13-14H2,(H2,25,27,29)(H2,26,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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 liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate				Bioorg Med Chem Lett 18: 4708-12 (2008) Article DOI: 10.1016/j.bmcl.2008.06.103 BindingDB Entry DOI: 10.7270/Q26W99W7
					More data for this Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50272993 (1-[(3-chlorobenzene)sulfonyl]-3-[7-({[(3-chloroben...) Show SMILES Clc1cccc(c1)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C21H26Cl2N4O6S2/c22-16-8-6-10-18(14-16)34(30,31)26-20(28)24-12-4-2-1-3-5-13-25-21(29)27-35(32,33)19-11-7-9-17(23)15-19/h6-11,14-15H,1-5,12-13H2,(H2,24,26,28)(H2,25,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB 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 liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate				Bioorg Med Chem Lett 18: 4708-12 (2008) Article DOI: 10.1016/j.bmcl.2008.06.103 BindingDB Entry DOI: 10.7270/Q26W99W7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50272994 (1-[(3-methylbenzene)sulfonyl]-3-[7-({[(3-methylben...) Show SMILES Cc1cccc(c1)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(C)c1 Show InChI InChI=1S/C23H32N4O6S2/c1-18-10-8-12-20(16-18)34(30,31)26-22(28)24-14-6-4-3-5-7-15-25-23(29)27-35(32,33)21-13-9-11-19(2)17-21/h8-13,16-17H,3-7,14-15H2,1-2H3,(H2,24,26,28)(H2,25,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	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 liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate				Bioorg Med Chem Lett 18: 4708-12 (2008) Article DOI: 10.1016/j.bmcl.2008.06.103 BindingDB Entry DOI: 10.7270/Q26W99W7
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477149 (CHEMBL430169) Show SMILES CC(C(N)=O)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C19H19N3O3/c1-11(17(20)23)18(24)21-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)22(2)19(16)25/h3-11,16H,1-2H3,(H2,20,23)(H,21,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30	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 gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477132 (CHEMBL267960) Show SMILES CC(NC(=O)C(C)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O)c1ccccc1 Show InChI InChI=1S/C27H27N3O3/c1-17(25(31)28-18(2)19-11-5-4-6-12-19)26(32)29-24-22-15-8-7-13-20(22)21-14-9-10-16-23(21)30(3)27(24)33/h4-18,24H,1-3H3,(H,28,31)(H,29,32)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.70	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 gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50478058 (CHEMBL429938) Show SMILES CC1(C)CCNC(=O)C(C1)N(Cc1ccc(cc1)C(=O)NC1CC1)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C25H30ClN3O4S/c1-25(2)13-14-27-24(31)22(15-25)29(34(32,33)21-11-7-19(26)8-12-21)16-17-3-5-18(6-4-17)23(30)28-20-9-10-20/h3-8,11-12,20,22H,9-10,13-16H2,1-2H3,(H,27,31)(H,28,30)	PDB MMDB UniProtKB/SwissProt B.MOAD 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA				Bioorg Med Chem Lett 18: 304-8 (2008) Article DOI: 10.1016/j.bmcl.2007.10.074 BindingDB Entry DOI: 10.7270/Q2J105X3
					More data for this Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50273102 (3-[(3-chlorobenzene)sulfonyl]-1-({4-[({[(3-chlorob...) Show SMILES Clc1cccc(c1)S(=O)(=O)NC(=O)NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C22H20Cl2N4O6S2/c23-17-3-1-5-19(11-17)35(31,32)27-21(29)25-13-15-7-9-16(10-8-15)14-26-22(30)28-36(33,34)20-6-2-4-18(24)12-20/h1-12H,13-14H2,(H2,25,27,29)(H2,26,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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 liver fructose-1,6-bisphosphatase				Bioorg Med Chem Lett 18: 4708-12 (2008) Article DOI: 10.1016/j.bmcl.2008.06.103 BindingDB Entry DOI: 10.7270/Q26W99W7
					More data for this Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50273104 (3-[(3-methylbenzene)sulfonyl]-1-({3-[({[(3-methylb...) Show SMILES Cc1cccc(c1)S(=O)(=O)NC(=O)NCc1cccc(CNC(=O)NS(=O)(=O)c2cccc(C)c2)c1 Show InChI InChI=1S/C24H26N4O6S2/c1-17-6-3-10-21(12-17)35(31,32)27-23(29)25-15-19-8-5-9-20(14-19)16-26-24(30)28-36(33,34)22-11-4-7-18(2)13-22/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)	PDB UniProtKB/SwissProt 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 liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate				Bioorg Med Chem Lett 18: 4708-12 (2008) Article DOI: 10.1016/j.bmcl.2008.06.103 BindingDB Entry DOI: 10.7270/Q26W99W7
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477132 (CHEMBL267960) Show SMILES CC(NC(=O)C(C)C(=O)NC1c2ccccc2-c2ccccc2N(C)C1=O)c1ccccc1 Show InChI InChI=1S/C27H27N3O3/c1-17(25(31)28-18(2)19-11-5-4-6-12-19)26(32)29-24-22-15-8-7-13-20(22)21-14-9-10-16-23(21)30(3)27(24)33/h4-18,24H,1-3H3,(H,28,31)(H,29,32)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Endothelin-converting enzyme 1 (Homo sapiens (Human))	BDBM50159366 ((2S,4R)-4-Acetylsulfanyl-2-(2,4,5-trifluoro-benzyl...) Show SMILES CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C1)C(=O)Oc1cccc2OCCOc12 Show InChI InChI=1S/C23H22F3NO6S/c1-13(28)34-16-8-15(12-30-11-14-7-18(25)19(26)9-17(14)24)27(10-16)23(29)33-21-4-2-3-20-22(21)32-6-5-31-20/h2-4,7,9,15-16H,5-6,8,10-12H2,1H3/t15-,16+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
University Institute of Pathology Curated by ChEMBL					Assay Description Inhibitory concentration against human ECE-1 by RIA				J Med Chem 48: 483-98 (2005) Article DOI: 10.1021/jm040857x BindingDB Entry DOI: 10.7270/Q2VM4D1H
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415690 (US10428108, Example 98) Show SMILES COc1ccc(cc1)[C@H](NC(=O)CC(Oc1cncc(Cl)c1)c1cccc(Cl)c1)C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C32H31Cl2F5N4O6/c1-17(2)26(28(45)32(38,39)30(47)41-16-31(35,36)37)43-29(46)27(18-7-9-22(48-3)10-8-18)42-25(44)13-24(19-5-4-6-20(33)11-19)49-23-12-21(34)14-40-15-23/h4-12,14-15,17,24,26-27H,13,16H2,1-3H3,(H,41,47)(H,42,44)(H,43,46)/t24?,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415665 (US10428108, Example 75) Show SMILES COc1ccc(cc1)C(CC(=O)N[C@H](C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(=O)NCC(F)(F)F)c1ccccc1)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C33H32F7N3O5/c1-18(2)27(29(45)33(39,40)31(47)41-17-32(36,37)38)43-30(46)28(20-7-5-4-6-8-20)42-26(44)16-25(19-9-11-24(48-3)12-10-19)21-13-22(34)15-23(35)14-21/h4-15,18,25,27-28H,16-17H2,1-3H3,(H,41,47)(H,42,44)(H,43,46)/t25?,27-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477140 (CHEMBL267959) Show SMILES C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C26H23F2N3O3/c1-15(24(32)29-14-16-11-17(27)13-18(28)12-16)25(33)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(23)34/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)/t15-,23+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.10	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415663 (US10428108, Example 73) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(Oc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C33H31Cl3F5N3O5/c1-18(2)28(29(46)33(40,41)31(48)42-17-32(37,38)39)44-30(47)25(14-19-6-4-3-5-7-19)43-27(45)16-26(20-8-13-23(35)24(36)15-20)49-22-11-9-21(34)10-12-22/h3-13,15,18,25-26,28H,14,16-17H2,1-2H3,(H,42,48)(H,43,45)(H,44,47)/t25-,26?,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50272991 (1-[(3-chlorobenzene)sulfonyl]-3-[6-({[(3-chloroben...) Show SMILES Clc1cccc(c1)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H24Cl2N4O6S2/c21-15-7-5-9-17(13-15)33(29,30)25-19(27)23-11-3-1-2-4-12-24-20(28)26-34(31,32)18-10-6-8-16(22)14-18/h5-10,13-14H,1-4,11-12H2,(H2,23,25,27)(H2,24,26,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8	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 liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate				Bioorg Med Chem Lett 18: 4708-12 (2008) Article DOI: 10.1016/j.bmcl.2008.06.103 BindingDB Entry DOI: 10.7270/Q26W99W7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415667 (US10428108, Example 77 | US10428108, Example 79) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)CC(c1ccccc1)c1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C32H29Cl3F5N3O4/c1-17(2)26(28(45)32(39,40)30(47)41-16-31(36,37)38)43-29(46)27(19-8-10-21(33)11-9-19)42-25(44)15-24(18-6-4-3-5-7-18)20-12-22(34)14-23(35)13-20/h3-14,17,24,26-27H,15-16H2,1-2H3,(H,41,47)(H,42,44)(H,43,46)/t24?,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50478061 (CHEMBL439242) Show SMILES CC(C)C[C@@H](N(Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(Cl)cc1)C(N)=O |r| Show InChI InChI=1S/C20H23ClN2O5S/c1-13(2)9-17(20(22)24)23(29(25,26)16-6-4-15(21)5-7-16)11-14-3-8-18-19(10-14)28-12-27-18/h3-8,10,13,17H,9,11-12H2,1-2H3,(H2,22,24)/t17-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	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 gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA				Bioorg Med Chem Lett 18: 304-8 (2008) Article DOI: 10.1016/j.bmcl.2007.10.074 BindingDB Entry DOI: 10.7270/Q2J105X3
					More data for this Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (Homo sapiens (Human))	BDBM50273035 (3-[(3-methylbenzene)sulfonyl]-1-[8-({[(3-methylben...) Show SMILES Cc1cccc(c1)S(=O)(=O)NC(=O)NCCCCCCCCNC(=O)NS(=O)(=O)c1cccc(C)c1 Show InChI InChI=1S/C24H34N4O6S2/c1-19-11-9-13-21(17-19)35(31,32)27-23(29)25-15-7-5-3-4-6-8-16-26-24(30)28-36(33,34)22-14-10-12-20(2)18-22/h9-14,17-18H,3-8,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate				Bioorg Med Chem Lett 18: 4708-12 (2008) Article DOI: 10.1016/j.bmcl.2008.06.103 BindingDB Entry DOI: 10.7270/Q26W99W7
					More data for this Ligand-Target Pair
Serine protease HTRA1 (Homo sapiens (Human))	BDBM415655 (US10428108, Example 65 | US10428108, Example 74 | ...) Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)CC(c1ccccc1)c1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C32H30Cl2F5N3O4/c1-18(2)26(28(44)32(38,39)30(46)40-17-31(35,36)37)42-29(45)27(20-11-7-4-8-12-20)41-25(43)16-24(19-9-5-3-6-10-19)21-13-22(33)15-23(34)14-21/h3-15,18,24,26-27H,16-17H2,1-2H3,(H,40,46)(H,41,43)(H,42,45)/t24?,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, w...				US Patent US10428108 (2019) BindingDB Entry DOI: 10.7270/Q2JQ13DT
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477142 (CHEMBL235226) Show SMILES C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C22H20F5N3O4/c1-12(34-20(33)28-11-21(23,24)22(25,26)27)18(31)29-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30(2)19(17)32/h3-10,12,17H,11H2,1-2H3,(H,28,33)(H,29,31)/t12-,17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.60	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 gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477140 (CHEMBL267959) Show SMILES C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C26H23F2N3O3/c1-15(24(32)29-14-16-11-17(27)13-18(28)12-16)25(33)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(23)34/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)/t15-,23+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.70	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 gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50477137 (CHEMBL235427) Show SMILES CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O Show InChI InChI=1S/C26H23F2N3O3/c1-15(24(32)29-14-16-11-17(27)13-18(28)12-16)25(33)30-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(23)34/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)/t15?,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.80	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 gamma secretase in HEK293 cells by reporter gene assay				Bioorg Med Chem Lett 17: 5918-23 (2007) Article DOI: 10.1016/j.bmcl.2007.07.078 BindingDB Entry DOI: 10.7270/Q28S4SNK
					More data for this Ligand-Target Pair

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