Compile Data Set for Download or QSAR

Found 378 hits with Last Name = 'spraggon' and Initial = 'g'   

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
Cathepsin S (Homo sapiens (Human))	BDBM19622 ((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...) Show SMILES COc1ccc(NC[C@H](C)NC(=O)[C@H](CC2CCCCC2)Nc2nc3cccc(Cl)c3o2)cc1 |r| Show InChI InChI=1S/C26H33ClN4O3/c1-17(16-28-19-11-13-20(33-2)14-12-19)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)34-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	-53.4	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19627 ((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...) Show SMILES C[C@@H](CN1CC(C)(C)c2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1 |r| Show InChI InChI=1S/C29H36ClFN4O2/c1-18(16-35-17-29(2,3)21-15-20(31)12-13-25(21)35)32-27(36)24(14-19-8-5-4-6-9-19)34-28-33-23-11-7-10-22(30)26(23)37-28/h7,10-13,15,18-19,24H,4-6,8-9,14,16-17H2,1-3H3,(H,32,36)(H,33,34)/t18-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3	-50.6	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM19716 ((2S)-3-cyclohexyl-N-[(2S)-4-methanesulfonyl-1-{[4-...) Show SMILES CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C26H39F3N4O6S/c1-40(36,37)16-11-21(18-30-20-7-9-22(10-8-20)39-26(27,28)29)31-24(34)23(17-19-5-3-2-4-6-19)32-25(35)33-12-14-38-15-13-33/h7-10,19,21,23,30H,2-6,11-18H2,1H3,(H,31,34)(H,32,35)/t21-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19631 ((2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(2R)-1-(benzy...) Show SMILES Fc1ccc2N(C[C@H](COCc3ccccc3)NC(=O)[C@H](CC3CCCCC3)Nc3nc4ccccc4o3)CCc2c1 |r| Show InChI InChI=1S/C34H39FN4O3/c35-27-15-16-31-26(20-27)17-18-39(31)21-28(23-41-22-25-11-5-2-6-12-25)36-33(40)30(19-24-9-3-1-4-10-24)38-34-37-29-13-7-8-14-32(29)42-34/h2,5-8,11-16,20,24,28,30H,1,3-4,9-10,17-19,21-23H2,(H,36,40)(H,37,38)/t28-,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5	-49.3	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19716 ((2S)-3-cyclohexyl-N-[(2S)-4-methanesulfonyl-1-{[4-...) Show SMILES CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C26H39F3N4O6S/c1-40(36,37)16-11-21(18-30-20-7-9-22(10-8-20)39-26(27,28)29)31-24(34)23(17-19-5-3-2-4-6-19)32-25(35)33-12-14-38-15-13-33/h7-10,19,21,23,30H,2-6,11-18H2,1H3,(H,31,34)(H,32,35)/t21-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	5	-49.3	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19704 ((2S)-3-cyclohexyl-2-(furan-3-ylformamido)-N-(2-{[4...) Show SMILES FC(F)(F)Oc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccoc2)cc1 |r| Show InChI InChI=1S/C23H28F3N3O4/c24-23(25,26)33-19-8-6-18(7-9-19)27-11-12-28-22(31)20(14-16-4-2-1-3-5-16)29-21(30)17-10-13-32-15-17/h6-10,13,15-16,20,27H,1-5,11-12,14H2,(H,28,31)(H,29,30)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6	-48.8	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM19715 ((2S)-3-cyclohexyl-2-(morpholin-4-ylcarbonylamino)-...) Show SMILES CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C25H37F3N4O4/c1-2-19(17-29-20-8-10-21(11-9-20)36-25(26,27)28)30-23(33)22(16-18-6-4-3-5-7-18)31-24(34)32-12-14-35-15-13-32/h8-11,18-19,22,29H,2-7,12-17H2,1H3,(H,30,33)(H,31,34)/t19-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19488 (2-{2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenox...) Show SMILES CC(C)Cc1ccc(c(F)c1F)-c1ccccc1OCC=O Show InChI InChI=1S/C18H18F2O2/c1-12(2)11-13-7-8-15(18(20)17(13)19)14-5-3-4-6-16(14)22-10-9-21/h3-9,12H,10-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.60	-47.6	n/a	n/a	n/a	n/a	n/a	6.1	37
University of California at Berkeley					Assay Description The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...				J Med Chem 50: 2693-9 (2007) Article DOI: 10.1021/jm070111+ BindingDB Entry DOI: 10.7270/Q2BP012X
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19726 ((2S)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-3,3-dimethyl...) Show SMILES C[C@@H](CN1CC(C)(C)c2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C27H41FN4O3/c1-19(17-32-18-27(2,3)22-16-21(28)9-10-24(22)32)29-25(33)23(15-20-7-5-4-6-8-20)30-26(34)31-11-13-35-14-12-31/h9-10,16,19-20,23H,4-8,11-15,17-18H2,1-3H3,(H,29,33)(H,30,34)/t19-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	11	-47.3	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19714 ((2S)-3-cyclohexyl-2-(morpholin-4-ylcarbonylamino)-...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C24H35F3N4O4/c1-17(16-28-19-7-9-20(10-8-19)35-24(25,26)27)29-22(32)21(15-18-5-3-2-4-6-18)30-23(33)31-11-13-34-14-12-31/h7-10,17-18,21,28H,2-6,11-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	-47.3	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19715 ((2S)-3-cyclohexyl-2-(morpholin-4-ylcarbonylamino)-...) Show SMILES CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C25H37F3N4O4/c1-2-19(17-29-20-8-10-21(11-9-20)36-25(26,27)28)30-23(33)22(16-18-6-4-3-5-7-18)31-24(34)32-12-14-35-15-13-32/h8-11,18-19,22,29H,2-7,12-17H2,1H3,(H,30,33)(H,31,34)/t19-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	11	-47.3	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19623 ((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...) Show SMILES C[C@@H](CNc1ccc(cc1)S(C)(=O)=O)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1 |r| Show InChI InChI=1S/C26H33ClN4O4S/c1-17(16-28-19-11-13-20(14-12-19)36(2,33)34)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)35-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	-47.3	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19700 ((2S)-3-cyclohexyl-N-(2-{[4-(trifluoromethoxy)pheny...) Show SMILES FC(F)(F)Oc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(o2)-c2cccc(c2)C(F)(F)F)cc1 |r| Show InChI InChI=1S/C30H31F6N3O4/c31-29(32,33)21-8-4-7-20(18-21)25-13-14-26(42-25)28(41)39-24(17-19-5-2-1-3-6-19)27(40)38-16-15-37-22-9-11-23(12-10-22)43-30(34,35)36/h4,7-14,18-19,24,37H,1-3,5-6,15-17H2,(H,38,40)(H,39,41)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	-47.3	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19722 ((2R)-3-(benzylsulfanyl)-2-(morpholin-4-ylcarbonyla...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C25H31F3N4O4S/c1-18(15-29-20-7-9-21(10-8-20)36-25(26,27)28)30-23(33)22(17-37-16-19-5-3-2-4-6-19)31-24(34)32-11-13-35-14-12-32/h2-10,18,22,29H,11-17H2,1H3,(H,30,33)(H,31,34)/t18-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	12	-47.0	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19634 ((3S)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cycloh...) Show SMILES OC(=O)C[C@@H](CN1CCc2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1 |r| Show InChI InChI=1S/C28H33FN4O4/c29-20-10-11-24-19(15-20)12-13-33(24)17-21(16-26(34)35)30-27(36)23(14-18-6-2-1-3-7-18)32-28-31-22-8-4-5-9-25(22)37-28/h4-5,8-11,15,18,21,23H,1-3,6-7,12-14,16-17H2,(H,30,36)(H,31,32)(H,34,35)/t21-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12	-47.0	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19713 (arylaminoethyl amide deriv. 27 | oxan-4-yl N-[(1S)...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCOCC1 |r| Show InChI InChI=1S/C25H36F3N3O5/c1-17(16-29-19-7-9-21(10-8-19)36-25(26,27)28)30-23(32)22(15-18-5-3-2-4-6-18)31-24(33)35-20-11-13-34-14-12-20/h7-10,17-18,20,22,29H,2-6,11-16H2,1H3,(H,30,32)(H,31,33)/t17-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12	-47.0	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Prostasin (Homo sapiens (Human))	BDBM50246998 (CHEMBL505558 | benzyl (R)-1-((2S,4R)-2-(((S)-6-ami...) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccc(Cl)cc1)C(=O)c1nc2ccccc2o1 |r| Show InChI InChI=1S/C43H46ClN5O7/c44-32-21-18-31(19-22-32)27-54-33-25-37(40(51)46-35(16-9-10-24-45)39(50)41-47-34-15-7-8-17-38(34)56-41)49(26-33)42(52)36(23-20-29-11-3-1-4-12-29)48-43(53)55-28-30-13-5-2-6-14-30/h1-8,11-15,17-19,21-22,33,35-37H,9-10,16,20,23-28,45H2,(H,46,51)(H,48,53)/t33-,35+,36-,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Binding affinity to human prostasin				Bioorg Med Chem Lett 18: 5895-9 (2008) Article DOI: 10.1016/j.bmcl.2008.08.029 BindingDB Entry DOI: 10.7270/Q2959HD4
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19712 ((2S)-3-cyclohexyl-2-(oxan-4-ylformamido)-N-[(2S)-1...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1 |r| Show InChI InChI=1S/C25H36F3N3O4/c1-17(16-29-20-7-9-21(10-8-20)35-25(26,27)28)30-24(33)22(15-18-5-3-2-4-6-18)31-23(32)19-11-13-34-14-12-19/h7-10,17-19,22,29H,2-6,11-16H2,1H3,(H,30,33)(H,31,32)/t17-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12	-47.0	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19625 ((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...) Show SMILES C[C@@H](CN1CCc2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1 |r| Show InChI InChI=1S/C27H32ClFN4O2/c1-17(16-33-13-12-19-15-20(29)10-11-24(19)33)30-26(34)23(14-18-6-3-2-4-7-18)32-27-31-22-9-5-8-21(28)25(22)35-27/h5,8-11,15,17-18,23H,2-4,6-7,12-14,16H2,1H3,(H,30,34)(H,31,32)/t17-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	15	-46.5	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19626 ((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...) Show SMILES C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1 |r| Show InChI InChI=1S/C29H36ClFN4O2/c1-18(17-35-25-13-12-21(31)15-20(25)16-29(35,2)3)32-27(36)24(14-19-8-5-4-6-9-19)34-28-33-23-11-7-10-22(30)26(23)37-28/h7,10-13,15,18-19,24H,4-6,8-9,14,16-17H2,1-3H3,(H,32,36)(H,33,34)/t18-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	15	-46.5	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19484 (1, 2, 3 -Triazole Nitrile Inhibitor, 11e | N-[(1S)...) Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CC[C@H](C)CC1 |r,wU:12.13,25.27,wD:12.14,4.6,(2.85,-4.57,;1.52,-3.8,;1.52,-2.26,;.18,-1.49,;.18,.05,;1.52,.82,;2.85,1.59,;-1.15,.82,;-2.59,.29,;-3.55,1.49,;-2.7,2.78,;-1.22,2.36,;-5.09,1.49,;-6.42,.72,;-5.09,3.03,;-6.42,3.8,;-6.42,5.34,;-7.76,3.03,;-9,3.94,;-10.25,3.03,;-9.77,1.57,;-8.23,1.57,;-4.69,.01,;-5.66,-1.19,;-5.12,-2.63,;-3.6,-2.87,;-3.05,-4.31,;-2.62,-1.68,;-3.17,-.24,)| Show InChI InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16-,18?,19-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	15	-46.5	n/a	n/a	n/a	n/a	n/a	6.1	37
University of California at Berkeley					Assay Description The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...				J Med Chem 49: 6298-307 (2006) Article DOI: 10.1021/jm060701s BindingDB Entry DOI: 10.7270/Q2GF0RSV
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19702 ((2S)-2-(1-benzofuran-2-ylformamido)-3-cyclohexyl-N...) Show SMILES FC(F)(F)Oc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3ccccc3o2)cc1 |r| Show InChI InChI=1S/C27H30F3N3O4/c28-27(29,30)37-21-12-10-20(11-13-21)31-14-15-32-25(34)22(16-18-6-2-1-3-7-18)33-26(35)24-17-19-8-4-5-9-23(19)36-24/h4-5,8-13,17-18,22,31H,1-3,6-7,14-16H2,(H,32,34)(H,33,35)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	17	-46.1	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19483 (1, 2, 3 -Triazole Nitrile Inhibitor, 11d | N-[(1S)...) Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CCCCC1 |r| Show InChI InChI=1S/C21H29N5OS/c1-3-4-10-18(13-22)26-14-19(24-25-26)21(2,17-8-6-5-7-9-17)23-20(27)16-11-12-28-15-16/h11-12,14-15,17-18H,3-10H2,1-2H3,(H,23,27)/t18-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	18	-46.0	n/a	n/a	n/a	n/a	n/a	6.1	37
University of California at Berkeley					Assay Description The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...				J Med Chem 49: 6298-307 (2006) Article DOI: 10.1021/jm060701s BindingDB Entry DOI: 10.7270/Q2GF0RSV
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19707 ((2S)-3-cyclohexyl-2-[(2R)-oxolan-2-ylformamido]-N-...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCO1 |r| Show InChI InChI=1S/C24H34F3N3O4/c1-16(15-28-18-9-11-19(12-10-18)34-24(25,26)27)29-22(31)20(14-17-6-3-2-4-7-17)30-23(32)21-8-5-13-33-21/h9-12,16-17,20-21,28H,2-8,13-15H2,1H3,(H,29,31)(H,30,32)/t16-,20-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	18	-46.0	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Prostasin (Homo sapiens (Human))	BDBM50246999 (CHEMBL500474 | benzyl (R)-1-((2S,4R)-2-(((S)-6-ami...) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)OCC1CCCCC1)C(=O)c1nc2ccccc2o1 |r| Show InChI InChI=1S/C43H53N5O7/c44-25-13-12-21-35(39(49)41-46-34-20-10-11-22-38(34)55-41)45-40(50)37-26-33(53-28-31-16-6-2-7-17-31)27-48(37)42(51)36(24-23-30-14-4-1-5-15-30)47-43(52)54-29-32-18-8-3-9-19-32/h1,3-5,8-11,14-15,18-20,22,31,33,35-37H,2,6-7,12-13,16-17,21,23-29,44H2,(H,45,50)(H,47,52)/t33-,35+,36-,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Binding affinity to human prostasin				Bioorg Med Chem Lett 18: 5895-9 (2008) Article DOI: 10.1016/j.bmcl.2008.08.029 BindingDB Entry DOI: 10.7270/Q2959HD4
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19620 ((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...) Show SMILES Fc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3cccc(Cl)c3o2)cc1 |r| Show InChI InChI=1S/C24H28ClFN4O2/c25-19-7-4-8-20-22(19)32-24(29-20)30-21(15-16-5-2-1-3-6-16)23(31)28-14-13-27-18-11-9-17(26)10-12-18/h4,7-12,16,21,27H,1-3,5-6,13-15H2,(H,28,31)(H,29,30)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	19	-45.8	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19709 ((2S)-3-cyclohexyl-2-(oxolan-3-ylformamido)-N-[(2S)...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOC1 |r| Show InChI InChI=1S/C24H34F3N3O4/c1-16(14-28-19-7-9-20(10-8-19)34-24(25,26)27)29-23(32)21(13-17-5-3-2-4-6-17)30-22(31)18-11-12-33-15-18/h7-10,16-18,21,28H,2-6,11-15H2,1H3,(H,29,32)(H,30,31)/t16-,18?,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	21	-45.6	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19633 ((2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...) Show SMILES CS(=O)(=O)CC[C@@H](CN1CCc2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1 |r| Show InChI InChI=1S/C29H36ClFN4O4S/c1-40(37,38)14-12-23(18-35-13-11-20-16-22(31)8-10-26(20)35)32-28(36)25(15-19-5-3-2-4-6-19)34-29-33-24-9-7-21(30)17-27(24)39-29/h7-10,16-17,19,23,25H,2-6,11-15,18H2,1H3,(H,32,36)(H,33,34)/t23-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	21	-45.6	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM19622 ((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...) Show SMILES COc1ccc(NC[C@H](C)NC(=O)[C@H](CC2CCCCC2)Nc2nc3cccc(Cl)c3o2)cc1 |r| Show InChI InChI=1S/C26H33ClN4O3/c1-17(16-28-19-11-13-20(33-2)14-12-19)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)34-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19630 ((2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[...) Show SMILES C[C@@H](CN1CCc2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1 |r| Show InChI InChI=1S/C27H33FN4O2/c1-18(17-32-14-13-20-16-21(28)11-12-24(20)32)29-26(33)23(15-19-7-3-2-4-8-19)31-27-30-22-9-5-6-10-25(22)34-27/h5-6,9-12,16,18-19,23H,2-4,7-8,13-15,17H2,1H3,(H,29,33)(H,30,31)/t18-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	26	-45.0	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19624 ((2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyc...) Show SMILES C[C@@H](CNc1cccc(c1)S(C)(=O)=O)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1 |r| Show InChI InChI=1S/C26H33ClN4O4S/c1-17(16-28-19-10-6-11-20(15-19)36(2,33)34)29-25(32)23(14-18-8-4-3-5-9-18)31-26-30-22-13-7-12-21(27)24(22)35-26/h6-7,10-13,15,17-18,23,28H,3-5,8-9,14,16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	26	-45.0	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Prostasin (Homo sapiens (Human))	BDBM50246997 (CHEMBL505738 | benzyl (R)-1-((2S,4R)-2-(((S)-6-ami...) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccc(F)cc1)C(=O)c1nc2ccccc2o1 |r| Show InChI InChI=1S/C43H46FN5O7/c44-32-21-18-31(19-22-32)27-54-33-25-37(40(51)46-35(16-9-10-24-45)39(50)41-47-34-15-7-8-17-38(34)56-41)49(26-33)42(52)36(23-20-29-11-3-1-4-12-29)48-43(53)55-28-30-13-5-2-6-14-30/h1-8,11-15,17-19,21-22,33,35-37H,9-10,16,20,23-28,45H2,(H,46,51)(H,48,53)/t33-,35+,36-,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Binding affinity to human prostasin				Bioorg Med Chem Lett 18: 5895-9 (2008) Article DOI: 10.1016/j.bmcl.2008.08.029 BindingDB Entry DOI: 10.7270/Q2959HD4
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19635 ((3S)-3-[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amin...) Show SMILES OC(=O)C[C@@H](CN1CCc2cc(F)ccc12)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1 |r| Show InChI InChI=1S/C28H32ClFN4O4/c29-19-6-8-22-25(14-19)38-28(32-22)33-23(12-17-4-2-1-3-5-17)27(37)31-21(15-26(35)36)16-34-11-10-18-13-20(30)7-9-24(18)34/h6-9,13-14,17,21,23H,1-5,10-12,15-16H2,(H,31,37)(H,32,33)(H,35,36)/t21-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	27	-44.9	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Prostasin (Homo sapiens (Human))	BDBM50246995 (CHEMBL505048 | benzyl (R)-1-((2S,4R)-2-(((S)-6-ami...) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccc(cc1)C(F)(F)F)C(=O)c1nc2ccccc2o1 |r| Show InChI InChI=1S/C44H46F3N5O7/c45-44(46,47)32-21-18-31(19-22-32)27-57-33-25-37(40(54)49-35(16-9-10-24-48)39(53)41-50-34-15-7-8-17-38(34)59-41)52(26-33)42(55)36(23-20-29-11-3-1-4-12-29)51-43(56)58-28-30-13-5-2-6-14-30/h1-8,11-15,17-19,21-22,33,35-37H,9-10,16,20,23-28,48H2,(H,49,54)(H,51,56)/t33-,35+,36-,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Binding affinity to human prostasin				Bioorg Med Chem Lett 18: 5895-9 (2008) Article DOI: 10.1016/j.bmcl.2008.08.029 BindingDB Entry DOI: 10.7270/Q2959HD4
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19614 ((2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1 |r| Show InChI InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	29	-44.8	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostasin (Homo sapiens (Human))	BDBM50247004 ((3R,5S)-5-(((S)-6-amino-1-(benzo[d]oxazol-2-yl)-1-...) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)OC(=O)N1CCCCC1)C(=O)c1nc2ccccc2o1 |r| Show InChI InChI=1S/C42H50N6O8/c43-23-11-10-19-33(37(49)39-45-32-18-8-9-20-36(32)56-39)44-38(50)35-26-31(55-42(53)47-24-12-3-13-25-47)27-48(35)40(51)34(22-21-29-14-4-1-5-15-29)46-41(52)54-28-30-16-6-2-7-17-30/h1-2,4-9,14-18,20,31,33-35H,3,10-13,19,21-28,43H2,(H,44,50)(H,46,52)/t31-,33+,34-,35+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Binding affinity to human prostasin				Bioorg Med Chem Lett 18: 5895-9 (2008) Article DOI: 10.1016/j.bmcl.2008.08.029 BindingDB Entry DOI: 10.7270/Q2959HD4
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19723 ((2R)-2-(morpholin-4-ylcarbonylamino)-3-(phenylmeth...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C25H31F3N4O6S/c1-18(15-29-20-7-9-21(10-8-20)38-25(26,27)28)30-23(33)22(31-24(34)32-11-13-37-14-12-32)17-39(35,36)16-19-5-3-2-4-6-19/h2-10,18,22,29H,11-17H2,1H3,(H,30,33)(H,31,34)/t18-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	32	-44.5	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM19701 ((2S)-3-cyclohexyl-2-{[5-(3-fluorophenyl)furan-2-yl...) Show SMILES Fc1cccc(c1)-c1ccc(o1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1 |r| Show InChI InChI=1S/C29H31F4N3O4/c30-21-8-4-7-20(18-21)25-13-14-26(39-25)28(38)36-24(17-19-5-2-1-3-6-19)27(37)35-16-15-34-22-9-11-23(12-10-22)40-29(31,32)33/h4,7-14,18-19,24,34H,1-3,5-6,15-17H2,(H,35,37)(H,36,38)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	34	-44.3	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Prostasin (Homo sapiens (Human))	BDBM50246992 (CHEMBL498914 | benzyl (R)-1-((2S,4R)-2-(((S)-6-ami...) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1)C(=O)c1nc2ccccc2o1 |r| Show InChI InChI=1S/C43H47N5O7/c44-25-13-12-21-35(39(49)41-46-34-20-10-11-22-38(34)55-41)45-40(50)37-26-33(53-28-31-16-6-2-7-17-31)27-48(37)42(51)36(24-23-30-14-4-1-5-15-30)47-43(52)54-29-32-18-8-3-9-19-32/h1-11,14-20,22,33,35-37H,12-13,21,23-29,44H2,(H,45,50)(H,47,52)/t33-,35+,36-,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Binding affinity to human prostasin				Bioorg Med Chem Lett 18: 5895-9 (2008) Article DOI: 10.1016/j.bmcl.2008.08.029 BindingDB Entry DOI: 10.7270/Q2959HD4
					More data for this Ligand-Target Pair
Prostasin (Homo sapiens (Human))	BDBM50246994 (CHEMBL443101 | benzyl (R)-1-((2S,4R)-2-(((S)-6-ami...) Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1cccc(c1)C(F)(F)F)C(=O)c1nc2ccccc2o1 |r| Show InChI InChI=1S/C44H46F3N5O7/c45-44(46,47)32-17-11-16-31(24-32)28-57-33-25-37(40(54)49-35(19-9-10-23-48)39(53)41-50-34-18-7-8-20-38(34)59-41)52(26-33)42(55)36(22-21-29-12-3-1-4-13-29)51-43(56)58-27-30-14-5-2-6-15-30/h1-8,11-18,20,24,33,35-37H,9-10,19,21-23,25-28,48H2,(H,49,54)(H,51,56)/t33-,35+,36-,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Binding affinity to human prostasin				Bioorg Med Chem Lett 18: 5895-9 (2008) Article DOI: 10.1016/j.bmcl.2008.08.029 BindingDB Entry DOI: 10.7270/Q2959HD4
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19711 ((3R)-oxolan-3-yl N-[(1S)-2-cyclohexyl-1-{[(2S)-1-{...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O[C@@H]1CCOC1 |r| Show InChI InChI=1S/C24H34F3N3O5/c1-16(14-28-18-7-9-19(10-8-18)35-24(25,26)27)29-22(31)21(13-17-5-3-2-4-6-17)30-23(32)34-20-11-12-33-15-20/h7-10,16-17,20-21,28H,2-6,11-15H2,1H3,(H,29,31)(H,30,32)/t16-,20+,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	42	-43.8	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19621 (Heterocyclic arylaminoethyl amide, 7g | methyl 2-{...) Show SMILES COC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(F)cc3)oc2c1 |r| Show InChI InChI=1S/C26H31FN4O4/c1-34-25(33)18-7-12-21-23(16-18)35-26(30-21)31-22(15-17-5-3-2-4-6-17)24(32)29-14-13-28-20-10-8-19(27)9-11-20/h7-12,16-17,22,28H,2-6,13-15H2,1H3,(H,29,32)(H,30,31)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	43	-43.7	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19617 ((2S)-3-cyclohexyl-2-[(6-fluoro-1,3-benzoxazol-2-yl...) Show SMILES Fc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccc(F)cc3o2)cc1 |r| Show InChI InChI=1S/C24H28F2N4O2/c25-17-6-9-19(10-7-17)27-12-13-28-23(31)21(14-16-4-2-1-3-5-16)30-24-29-20-11-8-18(26)15-22(20)32-24/h6-11,15-16,21,27H,1-5,12-14H2,(H,28,31)(H,29,30)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	43	-43.7	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1975-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.095 BindingDB Entry DOI: 10.7270/Q2PZ573M
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM19702 ((2S)-2-(1-benzofuran-2-ylformamido)-3-cyclohexyl-N...) Show SMILES FC(F)(F)Oc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3ccccc3o2)cc1 |r| Show InChI InChI=1S/C27H30F3N3O4/c28-27(29,30)37-21-12-10-20(11-13-21)31-14-15-32-25(34)22(16-18-6-2-1-3-7-18)33-26(35)24-17-19-8-4-5-9-23(19)36-24/h4-5,8-13,17-18,22,31H,1-3,6-7,14-16H2,(H,32,34)(H,33,35)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Prostasin (Homo sapiens (Human))	BDBM50246996 (CHEMBL506226 | {(R)-1-[(2S,4R)-2-[(S)-5-Amino-1-(b...) Show SMILES Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)c2nc3ccccc3o2)cc1 |r| Show InChI InChI=1S/C44H49N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Binding affinity to human prostasin				Bioorg Med Chem Lett 18: 5895-9 (2008) Article DOI: 10.1016/j.bmcl.2008.08.029 BindingDB Entry DOI: 10.7270/Q2959HD4
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19703 ((2S)-3-cyclohexyl-2-(furan-2-ylformamido)-N-(2-{[4...) Show SMILES FC(F)(F)Oc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccco2)cc1 |r| Show InChI InChI=1S/C23H28F3N3O4/c24-23(25,26)33-18-10-8-17(9-11-18)27-12-13-28-21(30)19(15-16-5-2-1-3-6-16)29-22(31)20-7-4-14-32-20/h4,7-11,14,16,19,27H,1-3,5-6,12-13,15H2,(H,28,30)(H,29,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	47	-43.5	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19487 (2-[2-(2,3-difluoro-4-propylphenyl)phenoxy]acetalde...) Show SMILES CCCc1ccc(c(F)c1F)-c1ccccc1OCC=O Show InChI InChI=1S/C17H16F2O2/c1-2-5-12-8-9-14(17(19)16(12)18)13-6-3-4-7-15(13)21-11-10-20/h3-4,6-10H,2,5,11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	48.7	-43.4	n/a	n/a	n/a	n/a	n/a	6.1	37
University of California at Berkeley					Assay Description The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...				J Med Chem 50: 2693-9 (2007) Article DOI: 10.1021/jm070111+ BindingDB Entry DOI: 10.7270/Q2BP012X
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19710 ((3S)-oxolan-3-yl N-[(1S)-2-cyclohexyl-1-{[(2S)-1-{...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CCOC1 |r| Show InChI InChI=1S/C24H34F3N3O5/c1-16(14-28-18-7-9-19(10-8-18)35-24(25,26)27)29-22(31)21(13-17-5-3-2-4-6-17)30-23(32)34-20-11-12-33-15-20/h7-10,16-17,20-21,28H,2-6,11-15H2,1H3,(H,29,31)(H,30,32)/t16-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	49	-43.4	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair
Prostasin (Homo sapiens (Human))	BDBM50246991 (CHEMBL509770 | benzyl (R)-1-((2S,3S)-2-(((S)-6-ami...) Show SMILES C[C@H]1CCN([C@@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1)C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C37H43N5O6/c1-25-21-23-42(32(25)34(44)39-29(17-10-11-22-38)33(43)35-40-28-16-8-9-18-31(28)48-35)36(45)30(20-19-26-12-4-2-5-13-26)41-37(46)47-24-27-14-6-3-7-15-27/h2-9,12-16,18,25,29-30,32H,10-11,17,19-24,38H2,1H3,(H,39,44)(H,41,46)/t25-,29-,30+,32-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Binding affinity to human prostasin				Bioorg Med Chem Lett 18: 5895-9 (2008) Article DOI: 10.1016/j.bmcl.2008.08.029 BindingDB Entry DOI: 10.7270/Q2959HD4
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19721 ((2S)-3-cyclopentyl-2-(morpholin-4-ylcarbonylamino)...) Show SMILES C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C23H33F3N4O4/c1-16(15-27-18-6-8-19(9-7-18)34-23(24,25)26)28-21(31)20(14-17-4-2-3-5-17)29-22(32)30-10-12-33-13-11-30/h6-9,16-17,20,27H,2-5,10-15H2,1H3,(H,28,31)(H,29,32)/t16-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	49	-43.4	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 5112-7 (2006) Article DOI: 10.1016/j.bmcl.2006.07.033 BindingDB Entry DOI: 10.7270/Q29P2ZXR
					More data for this Ligand-Target Pair

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