Compile Data Set for Download or QSAR

Found 409 hits with Last Name = 'bruin' and Initial = 'j'   

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 K (Homo sapiens (Human))	BDBM50313480 (4-(cyclohexylamino)-6-(piperazin-1-yl)-1,3,5-triaz...) Show SMILES N#Cc1nc(NC2CCCCC2)nc(n1)N1CCNCC1 Show InChI InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM50331556 (2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...) Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C22H19ClF3N5O4/c1-12(19(32)21(34)29-16-8-10-31(2)30-16)28-20(33)14-6-7-15(17(18(14)23)22(24,25)26)35-11-13-5-3-4-9-27-13/h3-10,12H,11H2,1-2H3,(H,28,33)(H,29,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331557 (2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...) Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331558 (CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...) Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O Show InChI InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50322919 (4-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(triflu...) Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2ccnc(n2)C#N)CC1 Show InChI InChI=1S/C20H22F3N5O/c1-27-8-10-28(11-9-27)7-2-12-29-18-4-3-15(13-16(18)20(21,22)23)17-5-6-25-19(14-24)26-17/h3-6,13H,2,7-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4507-10 (2010) Article DOI: 10.1016/j.bmcl.2010.06.043 BindingDB Entry DOI: 10.7270/Q2SJ1KTF
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM50336041 (1-methyl-6-(4-(2-(1-(oxazol-2-ylmethyl)piperidin-4...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCN(Cc3ncco3)CC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C26H25F3N6O2/c1-34-16-32-25-21(14-30)33-20(13-22(25)34)18-2-3-23(19(12-18)26(27,28)29)36-10-6-17-4-8-35(9-5-17)15-24-31-7-11-37-24/h2-3,7,11-13,16-17H,4-6,8-10,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of mouse cathepsin S				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331575 (2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...) Show SMILES CCCCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C25H25ClF3N5O4/c1-3-4-8-17(22(35)24(37)32-19-11-13-34(2)33-19)31-23(36)16-9-10-18(20(21(16)26)25(27,28)29)38-14-15-7-5-6-12-30-15/h5-7,9-13,17H,3-4,8,14H2,1-2H3,(H,31,36)(H,32,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331555 (CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...) Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1 Show InChI InChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331574 (2-chloro-N-(4-methyl-1-(1-methyl-1H-pyrazol-3-ylam...) Show SMILES CC(C)C(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C24H23ClF3N5O4/c1-13(2)20(21(34)23(36)30-17-9-11-33(3)32-17)31-22(35)15-7-8-16(18(19(15)25)24(26,27)28)37-12-14-6-4-5-10-29-14/h4-11,13,20H,12H2,1-3H3,(H,31,35)(H,30,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM50323257 (1-methyl-6-(4-(pyridin-2-ylmethoxy)-3-(trifluorome...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccccn2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM50323244 (6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...) Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM50323247 (6-(4-(3-(dimethylamino)propoxy)-3-(trifluoromethyl...) Show SMILES CN(C)CCCOc1ccc(cc1C(F)(F)F)-c1cc2n(C)cnc2c(n1)C#N Show InChI InChI=1S/C20H20F3N5O/c1-27(2)7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)26-15)25-12-28(17)3/h5-6,9-10,12H,4,7-8H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331572 (CHEMBL1289423 | N-(4-(1H-pyrazol-3-ylamino)-3,4-di...) Show SMILES CCOc1ccc(C(=O)NC(C)C(=O)C(=O)Nc2ccn[nH]2)c(Cl)c1C(F)(F)F Show InChI InChI=1S/C17H16ClF3N4O4/c1-3-29-10-5-4-9(13(18)12(10)17(19,20)21)15(27)23-8(2)14(26)16(28)24-11-6-7-22-25-11/h4-8H,3H2,1-2H3,(H,23,27)(H2,22,24,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50336044 (6-(4-(2-(1-((3,5-dimethylisoxazol-4-yl)methyl)pipe...) Show SMILES Cc1noc(C)c1CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C28H29F3N6O2/c1-17-21(18(2)39-35-17)15-37-9-6-19(7-10-37)8-11-38-26-5-4-20(12-22(26)28(29,30)31)23-13-25-27(24(14-32)34-23)33-16-36(25)3/h4-5,12-13,16,19H,6-11,15H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323087 (2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9H-purine-6...) Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1 Show InChI InChI=1S/C15H10F3N5O/c1-2-24-11-4-3-8(5-9(11)15(16,17)18)13-22-10(6-19)12-14(23-13)21-7-20-12/h3-5,7H,2H2,1H3,(H,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S				Bioorg Med Chem Lett 20: 4447-50 (2010) Article DOI: 10.1016/j.bmcl.2010.06.049 BindingDB Entry DOI: 10.7270/Q2RJ4JP2
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323087 (2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9H-purine-6...) Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2[nH]cnc2n1 Show InChI InChI=1S/C15H10F3N5O/c1-2-24-11-4-3-8(5-9(11)15(16,17)18)13-22-10(6-19)12-14(23-13)21-7-20-12/h3-5,7H,2H2,1H3,(H,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50313477 (4-(3-(pentan-3-ylamino)propyl)-6-(3-(trifluorometh...) Show SMILES CCC(CC)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
					More data for this Ligand-Target Pair				3D Structure (docked)
Cathepsin K (Homo sapiens (Human))	BDBM50313476 (4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...) Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N Show InChI InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM50322918 (4-(4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl)...) Show SMILES OCCCOc1ccc(cc1C(F)(F)F)-c1ccnc(n1)C#N Show InChI InChI=1S/C15H12F3N3O2/c16-15(17,18)11-8-10(2-3-13(11)23-7-1-6-22)12-4-5-20-14(9-19)21-12/h2-5,8,22H,1,6-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4507-10 (2010) Article DOI: 10.1016/j.bmcl.2010.06.043 BindingDB Entry DOI: 10.7270/Q2SJ1KTF
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323088 (2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9-(2-hydrox...) Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCO)c2n1 Show InChI InChI=1S/C17H14F3N5O2/c1-2-27-13-4-3-10(7-11(13)17(18,19)20)15-23-12(8-21)14-16(24-15)25(5-6-26)9-22-14/h3-4,7,9,26H,2,5-6H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S				Bioorg Med Chem Lett 20: 4447-50 (2010) Article DOI: 10.1016/j.bmcl.2010.06.049 BindingDB Entry DOI: 10.7270/Q2RJ4JP2
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331573 (CHEMBL1289535 | N-(4-amino-3,4-dioxobutan-2-yl)-2-...) Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O Show InChI InChI=1S/C18H15ClF3N3O4/c1-9(15(26)16(23)27)25-17(28)11-5-6-12(13(14(11)19)18(20,21)22)29-8-10-4-2-3-7-24-10/h2-7,9H,8H2,1H3,(H2,23,27)(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50322917 (4-(4-ethoxy-3-(trifluoromethyl)phenyl)-6-propylpyr...) Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(OCC)c(c1)C(F)(F)F Show InChI InChI=1S/C17H16F3N3O/c1-3-5-12-9-14(23-16(10-21)22-12)11-6-7-15(24-4-2)13(8-11)17(18,19)20/h6-9H,3-5H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S				Bioorg Med Chem Lett 20: 4447-50 (2010) Article DOI: 10.1016/j.bmcl.2010.06.049 BindingDB Entry DOI: 10.7270/Q2RJ4JP2
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50322917 (4-(4-ethoxy-3-(trifluoromethyl)phenyl)-6-propylpyr...) Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(OCC)c(c1)C(F)(F)F Show InChI InChI=1S/C17H16F3N3O/c1-3-5-12-9-14(23-16(10-21)22-12)11-6-7-15(24-4-2)13(8-11)17(18,19)20/h6-9H,3-5H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4507-10 (2010) Article DOI: 10.1016/j.bmcl.2010.06.043 BindingDB Entry DOI: 10.7270/Q2SJ1KTF
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM50323244 (6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...) Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in mouse splenocytes assessed as accumulation of lip10 by ...				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323089 (9-(3-(dimethylamino)propyl)-2-(4-ethoxy-3-(trifluo...) Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CCCN(C)C)c2n1 Show InChI InChI=1S/C20H21F3N6O/c1-4-30-16-7-6-13(10-14(16)20(21,22)23)18-26-15(11-24)17-19(27-18)29(12-25-17)9-5-8-28(2)3/h6-7,10,12H,4-5,8-9H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S				Bioorg Med Chem Lett 20: 4447-50 (2010) Article DOI: 10.1016/j.bmcl.2010.06.049 BindingDB Entry DOI: 10.7270/Q2RJ4JP2
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323092 (2-(4-ethoxy-3-(trifluoromethyl)phenyl)-9-ethyl-9H-...) Show SMILES CCOc1ccc(cc1C(F)(F)F)-c1nc(C#N)c2ncn(CC)c2n1 Show InChI InChI=1S/C17H14F3N5O/c1-3-25-9-22-14-12(8-21)23-15(24-16(14)25)10-5-6-13(26-4-2)11(7-10)17(18,19)20/h5-7,9H,3-4H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S				Bioorg Med Chem Lett 20: 4447-50 (2010) Article DOI: 10.1016/j.bmcl.2010.06.049 BindingDB Entry DOI: 10.7270/Q2RJ4JP2
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323244 (6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...) Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323244 (6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...) Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323253 (1-methyl-6-(4-(2-(2-oxopyrrolidin-1-yl)ethoxy)-3-(...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCN2CCCC2=O)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H18F3N5O2/c1-28-12-26-20-16(11-25)27-15(10-17(20)28)13-4-5-18(14(9-13)21(22,23)24)31-8-7-29-6-2-3-19(29)30/h4-5,9-10,12H,2-3,6-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323253 (1-methyl-6-(4-(2-(2-oxopyrrolidin-1-yl)ethoxy)-3-(...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCN2CCCC2=O)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H18F3N5O2/c1-28-12-26-20-16(11-25)27-15(10-17(20)28)13-4-5-18(14(9-13)21(22,23)24)31-8-7-29-6-2-3-19(29)30/h4-5,9-10,12H,2-3,6-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323248 (1-methyl-6-(4-(2-(3-oxopiperazin-1-yl)ethoxy)-3-(t...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCN2CCNC(=O)C2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H19F3N6O2/c1-29-12-27-20-16(10-25)28-15(9-17(20)29)13-2-3-18(14(8-13)21(22,23)24)32-7-6-30-5-4-26-19(31)11-30/h2-3,8-9,12H,4-7,11H2,1H3,(H,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50336042 (1-methyl-6-(4-(2-(1-methylpiperidin-4-yl)ethoxy)-3...) Show SMILES CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C23H24F3N5O/c1-30-8-5-15(6-9-30)7-10-32-21-4-3-16(11-17(21)23(24,25)26)18-12-20-22(19(13-27)29-18)28-14-31(20)2/h3-4,11-12,14-15H,5-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50336041 (1-methyl-6-(4-(2-(1-(oxazol-2-ylmethyl)piperidin-4...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCN(Cc3ncco3)CC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C26H25F3N6O2/c1-34-16-32-25-21(14-30)33-20(13-22(25)34)18-2-3-23(19(12-18)26(27,28)29)36-10-6-17-4-8-35(9-5-17)15-24-31-7-11-37-24/h2-3,7,11-13,16-17H,4-6,8-10,15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323250 (1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(triflu...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C22H22F3N5O/c1-30-13-28-21-18(12-26)29-17(11-19(21)30)15-2-3-20(16(10-15)22(23,24)25)31-9-6-14-4-7-27-8-5-14/h2-3,10-11,13-14,27H,4-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323250 (1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(triflu...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C22H22F3N5O/c1-30-13-28-21-18(12-26)29-17(11-19(21)30)15-2-3-20(16(10-15)22(23,24)25)31-9-6-14-4-7-27-8-5-14/h2-3,10-11,13-14,27H,4-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50336043 (2-(4-(2-(4-(4-cyano-1-methyl-1H-imidazo[4,5-c]pyri...) Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C26H29F3N6O2/c1-33(2)24(36)15-35-9-6-17(7-10-35)8-11-37-23-5-4-18(12-19(23)26(27,28)29)20-13-22-25(21(14-30)32-20)31-16-34(22)3/h4-5,12-13,16-17H,6-11,15H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331570 (2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...) Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C16H14ClF3N4O3/c1-8(13(25)15(27)22-11-6-7-24(2)23-11)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-8H,1-2H3,(H,21,26)(H,22,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50331558 (CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...) Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O Show InChI InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin K by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM50323250 (1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(triflu...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C22H22F3N5O/c1-30-13-28-21-18(12-26)29-17(11-19(21)30)15-2-3-20(16(10-15)22(23,24)25)31-9-6-14-4-7-27-8-5-14/h2-3,10-11,13-14,27H,4-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323250 (1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(triflu...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C22H22F3N5O/c1-30-13-28-21-18(12-26)29-17(11-19(21)30)15-2-3-20(16(10-15)22(23,24)25)31-9-6-14-4-7-27-8-5-14/h2-3,10-11,13-14,27H,4-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323245 (1-methyl-6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-...) Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C23H25F3N6O/c1-30-7-9-32(10-8-30)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-20-22(19(14-27)29-18)28-15-31(20)2/h4-5,12-13,15H,3,6-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323255 (1-methyl-6-(4-(pyridin-4-ylmethoxy)-3-(trifluorome...) Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccncc2)c(c1)C(F)(F)F)C#N Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)14-2-3-19(15(8-14)21(22,23)24)30-11-13-4-6-26-7-5-13/h2-9,12H,11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 4350-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.072 BindingDB Entry DOI: 10.7270/Q2028RR9
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50313478 (4-(3-(tert-butylamino)propyl)-6-(3-(trifluoromethy...) Show SMILES CC(C)(C)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C19H21F3N4/c1-18(2,3)24-9-5-8-15-11-16(26-17(12-23)25-15)13-6-4-7-14(10-13)19(20,21)22/h4,6-7,10-11,24H,5,8-9H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
					More data for this Ligand-Target Pair				3D Structure (docked)
Cathepsin S (Homo sapiens (Human))	BDBM50336042 (1-methyl-6-(4-(2-(1-methylpiperidin-4-yl)ethoxy)-3...) Show SMILES CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 Show InChI InChI=1S/C23H24F3N5O/c1-30-8-5-15(6-9-30)7-10-32-21-4-3-16(11-17(21)23(24,25)26)18-12-20-22(19(13-27)29-18)28-14-31(20)2/h3-4,11-12,14-15H,5-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis				Bioorg Med Chem Lett 21: 932-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.065 BindingDB Entry DOI: 10.7270/Q2BG2P85
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50323085 (4-(4-methyl-3-(trifluoromethyl)phenyl)-6-propylpyr...) Show SMILES CCCc1cc(nc(n1)C#N)-c1ccc(C)c(c1)C(F)(F)F Show InChI InChI=1S/C16H14F3N3/c1-3-4-12-8-14(22-15(9-20)21-12)11-6-5-10(2)13(7-11)16(17,18)19/h5-8H,3-4H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S				Bioorg Med Chem Lett 20: 4447-50 (2010) Article DOI: 10.1016/j.bmcl.2010.06.049 BindingDB Entry DOI: 10.7270/Q2RJ4JP2
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331569 (2-chloro-N-(4-(5-methyl-1H-pyrazol-3-ylamino)-3,4-...) Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1cc(C)n[nH]1 Show InChI InChI=1S/C16H14ClF3N4O3/c1-7-6-11(24-23-7)22-15(27)13(25)8(2)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-6,8H,1-2H3,(H,21,26)(H2,22,23,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50313467 (4-(3-tert-butylphenyl)-6-propylpyrimidine-2-carbon...) Show SMILES CCCc1cc(nc(n1)C#N)-c1cccc(c1)C(C)(C)C Show InChI InChI=1S/C18H21N3/c1-5-7-15-11-16(21-17(12-19)20-15)13-8-6-9-14(10-13)18(2,3)4/h6,8-11H,5,7H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K				Bioorg Med Chem Lett 20: 4447-50 (2010) Article DOI: 10.1016/j.bmcl.2010.06.049 BindingDB Entry DOI: 10.7270/Q2RJ4JP2
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50331571 (CHEMBL1289422 | N-(4-amino-3,4-dioxobutan-2-yl)-2-...) Show SMILES CCOc1ccc(C(=O)NC(C)C(=O)C(N)=O)c(Cl)c1C(F)(F)F Show InChI InChI=1S/C14H14ClF3N2O4/c1-3-24-8-5-4-7(10(15)9(8)14(16,17)18)13(23)20-6(2)11(21)12(19)22/h4-6H,3H2,1-2H3,(H2,19,22)(H,20,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S by fluorescence assay				Bioorg Med Chem Lett 20: 6890-4 (2010) Article DOI: 10.1016/j.bmcl.2010.10.012 BindingDB Entry DOI: 10.7270/Q20G3KD0
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50313467 (4-(3-tert-butylphenyl)-6-propylpyrimidine-2-carbon...) Show SMILES CCCc1cc(nc(n1)C#N)-c1cccc(c1)C(C)(C)C Show InChI InChI=1S/C18H21N3/c1-5-7-15-11-16(21-17(12-19)20-15)13-8-6-9-14(10-13)18(2,3)4/h6,8-11H,5,7H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50313474 (4-cyclooctyl-6-propylpyrimidine-2-carbonitrile | C...) Show SMILES CCCc1cc(nc(n1)C#N)C1CCCCCCC1 Show InChI InChI=1S/C16H23N3/c1-2-8-14-11-15(19-16(12-17)18-14)13-9-6-4-3-5-7-10-13/h11,13H,2-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Schering-Plough Corporation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K by fluorescence assay				Bioorg Med Chem Lett 20: 1524-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.100 BindingDB Entry DOI: 10.7270/Q24X57ZH
					More data for this Ligand-Target Pair				3D Structure (docked)

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