Compile Data Set for Download or QSAR

Found 679 hits with Last Name = 'matsui' and Initial = 's'   

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))	BDBM50179532 (1-(biphenyl-3-ylamino)-cyclohexanecarboxylic acid ...) Show SMILES CC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(CCCCC1)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C30H37N3O2/c1-3-25(22-31-26-15-17-28(35-2)18-16-26)32-29(34)30(19-8-5-9-20-30)33-27-14-10-13-24(21-27)23-11-6-4-7-12-23/h4,6-7,10-18,21,25,31,33H,3,5,8-9,19-20,22H2,1-2H3,(H,32,34)/t25-/m0/s1	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	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179555 ((S)-2-(biphenyl-3-ylamino)-4-methyl-pentanoic acid...) Show SMILES CC[C@@H](CNc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C29H37N3O2/c1-5-24(20-30-25-14-16-27(34-4)17-15-25)32-29(33)28(18-21(2)3)31-26-13-9-12-23(19-26)22-10-7-6-8-11-22/h6-17,19,21,24,28,30-31H,5,18,20H2,1-4H3,(H,32,33)/t24-,28-/m0/s1	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	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179548 (1-(biphenyl-3-ylamino)-cyclohexanecarboxylic acid ...) Show SMILES CCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(CCCCC1)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C31H39N3O2/c1-3-11-28(23-32-26-16-18-29(36-2)19-17-26)33-30(35)31(20-8-5-9-21-31)34-27-15-10-14-25(22-27)24-12-6-4-7-13-24/h4,6-7,10,12-19,22,28,32,34H,3,5,8-9,11,20-21,23H2,1-2H3,(H,33,35)/t28-/m0/s1	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
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179543 ((4-{(S)-2-[(S)-2-(biphenyl-3-ylamino)-4-methyl-pen...) Show SMILES CC[C@@H](CNc1ccc(OCC(O)=O)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C30H37N3O4/c1-4-24(19-31-25-13-15-27(16-14-25)37-20-29(34)35)33-30(36)28(17-21(2)3)32-26-12-8-11-23(18-26)22-9-6-5-7-10-22/h5-16,18,21,24,28,31-32H,4,17,19-20H2,1-3H3,(H,33,36)(H,34,35)/t24-,28-/m0/s1	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
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179539 (CHEMBL383551 | [4-((S)-2-{[1-(biphenyl-3-ylamino)-...) Show SMILES CC[C@@H](CNc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)C1(CCCCC1)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C35H45N3O4/c1-5-28(24-36-29-17-19-31(20-18-29)41-25-32(39)42-34(2,3)4)37-33(40)35(21-10-7-11-22-35)38-30-16-12-15-27(23-30)26-13-8-6-9-14-26/h6,8-9,12-20,23,28,36,38H,5,7,10-11,21-22,24-25H2,1-4H3,(H,37,40)/t28-/m0/s1	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
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179547 (CHEMBL557986 | [4-((S)-2-{[1-(biphenyl-3-ylamino)-...) Show SMILES CC[C@@H](CNc1ccc(OCC(O)=O)cc1)NC(=O)C1(CCCCC1)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C31H37N3O4/c1-2-25(21-32-26-14-16-28(17-15-26)38-22-29(35)36)33-30(37)31(18-7-4-8-19-31)34-27-13-9-12-24(20-27)23-10-5-3-6-11-23/h3,5-6,9-17,20,25,32,34H,2,4,7-8,18-19,21-22H2,1H3,(H,33,37)(H,35,36)/t25-/m0/s1	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
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179542 (1-(biphenyl-3-ylamino)-cyclohexanecarboxylic acid ...) Show SMILES CCCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(CCCCC1)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C32H41N3O2/c1-3-4-15-29(24-33-27-17-19-30(37-2)20-18-27)34-31(36)32(21-9-6-10-22-32)35-28-16-11-14-26(23-28)25-12-7-5-8-13-25/h5,7-8,11-14,16-20,23,29,33,35H,3-4,6,9-10,15,21-22,24H2,1-2H3,(H,34,36)/t29-/m0/s1	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	5.60	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509364 (CHEMBL4463968) Show SMILES C[C@H]1CN(CCN1C)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1 |r| Show InChI InChI=1S/C28H31F3N4O6S/c1-16-14-34(12-11-33(16)3)23-8-6-20-19-9-10-35(15-21(19)27(37)40-25(20)17(23)2)26(36)18-5-7-22(32-42(4,38)39)24(13-18)41-28(29,30)31/h5-8,13,16,32H,9-12,14-15H2,1-4H3/t16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE 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
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179558 ((4-{(S)-2-[(S)-2-(biphenyl-3-ylamino)-4-methyl-pen...) Show SMILES CC[C@@H](CNc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C34H45N3O4/c1-7-27(22-35-28-16-18-30(19-17-28)40-23-32(38)41-34(4,5)6)37-33(39)31(20-24(2)3)36-29-15-11-14-26(21-29)25-12-9-8-10-13-25/h8-19,21,24,27,31,35-36H,7,20,22-23H2,1-6H3,(H,37,39)/t27-,31-/m0/s1	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	6.40	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509346 (CHEMBL4470947) Show SMILES C[C@H]1CN(CCN1C)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 |r| Show InChI InChI=1S/C27H31ClN4O5S/c1-16-14-31(12-11-30(16)3)24-8-6-20-19-9-10-32(15-21(19)27(34)37-25(20)17(24)2)26(33)18-5-7-23(22(28)13-18)29-38(4,35)36/h5-8,13,16,29H,9-12,14-15H2,1-4H3/t16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.30	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179559 ((S)-2-(biphenyl-3-ylamino)-4-methyl-pentanoic acid...) Show SMILES COc1ccc(NC[C@H](C)NC(=O)[C@H](CC(C)C)Nc2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C28H35N3O2/c1-20(2)17-27(31-25-12-8-11-23(18-25)22-9-6-5-7-10-22)28(32)30-21(3)19-29-24-13-15-26(33-4)16-14-24/h5-16,18,20-21,27,29,31H,17,19H2,1-4H3,(H,30,32)/t21-,27-/m0/s1	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
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179551 (1-(biphenyl-3-ylamino)-cyclohexanecarboxylic acid ...) Show SMILES COc1ccc(NC[C@H](C)NC(=O)C2(CCCCC2)Nc2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H35N3O2/c1-22(21-30-25-14-16-27(34-2)17-15-25)31-28(33)29(18-7-4-8-19-29)32-26-13-9-12-24(20-26)23-10-5-3-6-11-23/h3,5-6,9-17,20,22,30,32H,4,7-8,18-19,21H2,1-2H3,(H,31,33)/t22-/m0/s1	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
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179538 ((S)-2-(biphenyl-3-ylamino)-4-methyl-pentanoic acid...) Show SMILES CC[C@@H](CNc1ccc(OCc2nnn[nH]2)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C30H37N7O2/c1-4-24(19-31-25-13-15-27(16-14-25)39-20-29-34-36-37-35-29)33-30(38)28(17-21(2)3)32-26-12-8-11-23(18-26)22-9-6-5-7-10-22/h5-16,18,21,24,28,31-32H,4,17,19-20H2,1-3H3,(H,33,38)(H,34,35,36,37)/t24-,28-/m0/s1	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
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509358 (CHEMBL4534641) Show SMILES OC(=O)C(F)(F)F.CN1CCN(CC1)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc2NS(=O)(=O)Cc2c1 Show InChI InChI=1S/C26H28N4O5S/c1-16-23(29-11-9-28(2)10-12-29)6-4-20-19-7-8-30(14-21(19)26(32)35-24(16)20)25(31)17-3-5-22-18(13-17)15-36(33,34)27-22/h3-6,13,27H,7-12,14-15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509362 (CHEMBL4483030) Show SMILES CN1CCN(CC1)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1 Show InChI InChI=1S/C27H29F3N4O6S/c1-16-22(33-12-10-32(2)11-13-33)7-5-19-18-8-9-34(15-20(18)26(36)39-24(16)19)25(35)17-4-6-21(31-41(3,37)38)23(14-17)40-27(28,29)30/h4-7,14,31H,8-13,15H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509354 (CHEMBL4542665) Show SMILES CN1CCN(CC1)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(Br)c1 Show InChI InChI=1S/C26H29BrN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509356 (CHEMBL4584730) Show SMILES C[C@H]1CN(C[C@@H](C)N1C)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 |r| Show InChI InChI=1S/C28H33ClN4O5S/c1-16-13-33(14-17(2)31(16)4)25-9-7-21-20-10-11-32(15-22(20)28(35)38-26(21)18(25)3)27(34)19-6-8-24(23(29)12-19)30-39(5,36)37/h6-9,12,16-17,30H,10-11,13-15H2,1-5H3/t16-,17+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509360 (CHEMBL4538356) Show SMILES CN1CCN(CC1)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C26H29FN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179549 ((S)-2-(biphenyl-3-ylamino)-4-methyl-pentanoic acid...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)Nc2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C27H33N3O2/c1-20(2)18-26(27(31)29-17-16-28-23-12-14-25(32-3)15-13-23)30-24-11-7-10-22(19-24)21-8-5-4-6-9-21/h4-15,19-20,26,28,30H,16-18H2,1-3H3,(H,29,31)/t26-/m0/s1	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	40	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509353 (CHEMBL4546647) Show SMILES CN1CCN(CC1)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 Show InChI InChI=1S/C26H29ClN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509350 (CHEMBL4441993) Show SMILES Cl.CN(C)CCOc1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C25H26N2O6/c1-15-21(32-13-12-26(2)3)9-8-19-18-10-11-27(14-20(18)25(31)33-22(15)19)23(28)16-4-6-17(7-5-16)24(29)30/h4-9H,10-14H2,1-3H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509351 (CHEMBL4460077) Show SMILES OC(=O)C(F)(F)F.CN(C)CCOc1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc2NS(=O)(=O)Cc2c1 Show InChI InChI=1S/C25H27N3O6S/c1-15-22(33-11-10-27(2)3)7-5-19-18-8-9-28(13-20(18)25(30)34-23(15)19)24(29)16-4-6-21-17(12-16)14-35(31,32)26-21/h4-7,12,26H,8-11,13-14H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179556 ((S)-2-(3-cyclohexylphenylamino)-N-(2-(4-methoxyphe...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)Nc2cccc(c2)C2CCCCC2)cc1 Show InChI InChI=1S/C27H39N3O2/c1-20(2)18-26(27(31)29-17-16-28-23-12-14-25(32-3)15-13-23)30-24-11-7-10-22(19-24)21-8-5-4-6-9-21/h7,10-15,19-21,26,28,30H,4-6,8-9,16-18H2,1-3H3,(H,29,31)/t26-/m0/s1	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	60	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179560 (CHEMBL383473 | N-(2-(4-methoxyphenylamino)ethyl)-4...) Show SMILES COc1ccc(NCCNC(=O)C(CC(C)C)Oc2cccc(Oc3ccccc3)c2)cc1 Show InChI InChI=1S/C27H32N2O4/c1-20(2)18-26(27(30)29-17-16-28-21-12-14-22(31-3)15-13-21)33-25-11-7-10-24(19-25)32-23-8-5-4-6-9-23/h4-15,19-20,26,28H,16-18H2,1-3H3,(H,29,30)	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	69	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179550 (1-(biphenyl-3-ylamino)-cyclohexanecarboxylic acid ...) Show SMILES COc1ccc(NC[C@@H](C)NC(=O)C2(CCCCC2)Nc2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H35N3O2/c1-22(21-30-25-14-16-27(34-2)17-15-25)31-28(33)29(18-7-4-8-19-29)32-26-13-9-12-24(20-26)23-10-5-3-6-11-23/h3,5-6,9-17,20,22,30,32H,4,7-8,18-19,21H2,1-2H3,(H,31,33)/t22-/m1/s1	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	82	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179534 (1-(biphenyl-3-ylamino)-cyclohexanecarboxylic acid ...) Show SMILES COc1ccc(NCCNC(=O)C2(CCCCC2)Nc2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C28H33N3O2/c1-33-26-15-13-24(14-16-26)29-19-20-30-27(32)28(17-6-3-7-18-28)31-25-12-8-11-23(21-25)22-9-4-2-5-10-22/h2,4-5,8-16,21,29,31H,3,6-7,17-20H2,1H3,(H,30,32)	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	83	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509355 (CHEMBL4551634) Show SMILES CN1CCN(CC1)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1cc(Cl)cc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C26H29ClN4O5S/c1-16-23(30-10-8-29(2)9-11-30)5-4-21-20-6-7-31(15-22(20)26(33)36-24(16)21)25(32)17-12-18(27)14-19(13-17)28-37(3,34)35/h4-5,12-14,28H,6-11,15H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50113676 ((S)-benzyl 1-(2-(4-methoxyphenylamino)ethylamino)-...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1 Show InChI InChI=1S/C23H31N3O4/c1-17(2)15-21(26-23(28)30-16-18-7-5-4-6-8-18)22(27)25-14-13-24-19-9-11-20(29-3)12-10-19/h4-12,17,21,24H,13-16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1	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	90	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179537 (2-(biphenyl-3-yloxy)-4-methyl-pentanoic acid [2-(4...) Show SMILES COc1ccc(NCCNC(=O)C(CC(C)C)Oc2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C27H32N2O3/c1-20(2)18-26(27(30)29-17-16-28-23-12-14-24(31-3)15-13-23)32-25-11-7-10-22(19-25)21-8-5-4-6-9-21/h4-15,19-20,26,28H,16-18H2,1-3H3,(H,29,30)	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	90	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
C-1-tetrahydrofolate synthase, cytoplasmic (Homo sapiens (Human))	BDBM50535669 (CHEMBL1233930) Show SMILES Nc1nc(O)c2N3[C@@H](CN(C3=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2n1 |r| Show InChI InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of His-tagged human MTHFD1 ( 1 to 306 residues) expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before folitixorin and ...				ACS Med Chem Lett 10: 893-898 (2019) Article DOI: 10.1021/acsmedchemlett.9b00069 BindingDB Entry DOI: 10.7270/Q2J67MFK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin K (Homo sapiens (Human))	BDBM50179553 (1-(4-cyclohexylphenoxy)-N-(2-(4-methoxyphenylamino...) Show SMILES COc1ccc(NCCNC(=O)C2(CCCCC2)Oc2ccc(cc2)C2CCCCC2)cc1 Show InChI InChI=1S/C28H38N2O3/c1-32-25-16-12-24(13-17-25)29-20-21-30-27(31)28(18-6-3-7-19-28)33-26-14-10-23(11-15-26)22-8-4-2-5-9-22/h10-17,22,29H,2-9,18-21H2,1H3,(H,30,31)	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	99	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179540 (1-(biphenyl-4-ylamino)-cyclohexanecarboxylic acid ...) Show SMILES COc1ccc(NCCNC(=O)C2(CCCCC2)Nc2ccc(cc2)-c2ccccc2)cc1 Show InChI InChI=1S/C28H33N3O2/c1-33-26-16-14-24(15-17-26)29-20-21-30-27(32)28(18-6-3-7-19-28)31-25-12-10-23(11-13-25)22-8-4-2-5-9-22/h2,4-5,8-17,29,31H,3,6-7,18-21H2,1H3,(H,30,32)	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	100	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179561 (2-(biphenyl-4-yloxy)-4-methyl-pentanoic acid [2-(4...) Show SMILES COc1ccc(NCCNC(=O)C(CC(C)C)Oc2ccc(cc2)-c2ccccc2)cc1 Show InChI InChI=1S/C27H32N2O3/c1-20(2)19-26(27(30)29-18-17-28-23-11-15-24(31-3)16-12-23)32-25-13-9-22(10-14-25)21-7-5-4-6-8-21/h4-16,20,26,28H,17-19H2,1-3H3,(H,29,30)	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	100	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179557 (1-(4-ethylphenoxy)-N-(2-(4-methoxyphenylamino)ethy...) Show SMILES CCc1ccc(OC2(CCCCC2)C(=O)NCCNc2ccc(OC)cc2)cc1 Show InChI InChI=1S/C24H32N2O3/c1-3-19-7-11-22(12-8-19)29-24(15-5-4-6-16-24)23(27)26-18-17-25-20-9-13-21(28-2)14-10-20/h7-14,25H,3-6,15-18H2,1-2H3,(H,26,27)	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	130	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509359 (CHEMBL4474051) Show SMILES C[C@@H]1CN(CCN1C)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 |r| Show InChI InChI=1S/C27H31ClN4O5S/c1-16-14-31(12-11-30(16)3)24-8-6-20-19-9-10-32(15-21(19)27(34)37-25(20)17(24)2)26(33)18-5-7-23(22(28)13-18)29-38(4,35)36/h5-8,13,16,29H,9-12,14-15H2,1-4H3/t16-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179546 (1-(biphenyl-4-yloxy)-cyclohexanecarboxylic acid [2...) Show SMILES COc1ccc(NCCNC(=O)C2(CCCCC2)Oc2ccc(cc2)-c2ccccc2)cc1 Show InChI InChI=1S/C28H32N2O3/c1-32-25-16-12-24(13-17-25)29-20-21-30-27(31)28(18-6-3-7-19-28)33-26-14-10-23(11-15-26)22-8-4-2-5-9-22/h2,4-5,8-17,29H,3,6-7,18-21H2,1H3,(H,30,31)	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	190	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509352 (CHEMBL4451401) Show SMILES CN1CCN(CC1)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)cc1 Show InChI InChI=1S/C26H30N4O5S/c1-17-23(29-14-12-28(2)13-15-29)9-8-21-20-10-11-30(16-22(20)26(32)35-24(17)21)25(31)18-4-6-19(7-5-18)27-36(3,33)34/h4-9,27H,10-16H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179536 (1-(4-isopropylphenoxy)-N-(2-(4-methoxyphenylamino)...) Show SMILES COc1ccc(NCCNC(=O)C2(CCCCC2)Oc2ccc(cc2)C(C)C)cc1 Show InChI InChI=1S/C25H34N2O3/c1-19(2)20-7-11-23(12-8-20)30-25(15-5-4-6-16-25)24(28)27-18-17-26-21-9-13-22(29-3)14-10-21/h7-14,19,26H,4-6,15-18H2,1-3H3,(H,27,28)	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	200	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179541 (1-(biphenyl-3-yloxy)-cyclohexanecarboxylic acid [2...) Show SMILES COc1ccc(NCCNC(=O)C2(CCCCC2)Oc2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C28H32N2O3/c1-32-25-15-13-24(14-16-25)29-19-20-30-27(31)28(17-6-3-7-18-28)33-26-12-8-11-23(21-26)22-9-4-2-5-10-22/h2,4-5,8-16,21,29H,3,6-7,17-20H2,1H3,(H,30,31)	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	320	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509363 (CHEMBL4467997) Show SMILES CN1CCN(CC1)c1ccc2c3CCN(Cc3c(=O)oc2c1)C(=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C25H25N3O5/c1-26-10-12-27(13-11-26)18-6-7-20-19-8-9-28(15-21(19)25(32)33-22(20)14-18)23(29)16-2-4-17(5-3-16)24(30)31/h2-7,14H,8-13,15H2,1H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509344 (CHEMBL4460238) Show SMILES CN(C)Cc1ccc(cc1)-c1ccc2c3CCN(Cc3c(=O)oc2c1)C(=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C29H26N2O5/c1-30(2)16-18-3-5-19(6-4-18)22-11-12-24-23-13-14-31(17-25(23)29(35)36-26(24)15-22)27(32)20-7-9-21(10-8-20)28(33)34/h3-12,15H,13-14,16-17H2,1-2H3,(H,33,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509347 (CHEMBL4526400) Show SMILES CN(C)CCOc1ccc2c3CCN(Cc3c(=O)oc2c1)C(=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C24H24N2O6/c1-25(2)11-12-31-17-7-8-19-18-9-10-26(14-20(18)24(30)32-21(19)13-17)22(27)15-3-5-16(6-4-15)23(28)29/h3-8,13H,9-12,14H2,1-2H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509348 (CHEMBL4458187) Show SMILES CN(C)CCCOc1ccc2c3CCN(Cc3c(=O)oc2c1)C(=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C25H26N2O6/c1-26(2)11-3-13-32-18-8-9-20-19-10-12-27(15-21(19)25(31)33-22(20)14-18)23(28)16-4-6-17(7-5-16)24(29)30/h4-9,14H,3,10-13,15H2,1-2H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509343 (CHEMBL4472668) Show SMILES CN1CCC(CC1)Oc1ccc2c3CCN(Cc3c(=O)oc2c1)C(=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C26H26N2O6/c1-27-11-8-18(9-12-27)33-19-6-7-21-20-10-13-28(15-22(20)26(32)34-23(21)14-19)24(29)16-2-4-17(5-3-16)25(30)31/h2-7,14,18H,8-13,15H2,1H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509342 (CHEMBL4438430) Show SMILES COc1cc(ccc1NS(C)(=O)=O)C(=O)N1CCc2c(C1)c(=O)oc1c(C)c(ccc21)N1CCN(C)CC1 Show InChI InChI=1S/C27H32N4O6S/c1-17-23(30-13-11-29(2)12-14-30)8-6-20-19-9-10-31(16-21(19)27(33)37-25(17)20)26(32)18-5-7-22(24(15-18)36-3)28-38(4,34)35/h5-8,15,28H,9-14,16H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50509345 (CHEMBL4592118) Show SMILES CN1CCN(CC1)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(C)c1 Show InChI InChI=1S/C27H32N4O5S/c1-17-15-19(5-7-23(17)28-37(4,34)35)26(32)31-10-9-20-21-6-8-24(30-13-11-29(3)12-14-30)18(2)25(21)36-27(33)22(20)16-31/h5-8,15,28H,9-14,16H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
C-1-tetrahydrofolate synthase, cytoplasmic (Homo sapiens (Human))	BDBM50509364 (CHEMBL4463968) Show SMILES C[C@H]1CN(CCN1C)c1ccc2c3CCN(Cc3c(=O)oc2c1C)C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1 |r| Show InChI InChI=1S/C28H31F3N4O6S/c1-16-14-34(12-11-33(16)3)23-8-6-20-19-9-10-35(15-21(19)27(37)40-25(20)17(23)2)26(36)18-5-7-22(32-42(4,38)39)24(13-18)41-28(29,30)31/h5-8,13,16,32H,9-12,14-15H2,1-4H3/t16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD				J Med Chem 62: 10204-10220 (2019) Article DOI: 10.1021/acs.jmedchem.9b01113 BindingDB Entry DOI: 10.7270/Q2BC42TM
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50179545 (CHEMBL203176 | N-(2-(4-methoxyphenylamino)ethyl)-4...) Show SMILES COc1ccc(NCCNC(=O)C(CC(C)C)Oc2ccc(Oc3ccccc3)cc2)cc1 Show InChI InChI=1S/C27H32N2O4/c1-20(2)19-26(27(30)29-18-17-28-21-9-11-22(31-3)12-10-21)33-25-15-13-24(14-16-25)32-23-7-5-4-6-8-23/h4-16,20,26,28H,17-19H2,1-3H3,(H,29,30)	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	600	n/a	n/a	n/a	n/a	n/a	n/a
Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Cathepsin K				Bioorg Med Chem Lett 16: 1502-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.053 BindingDB Entry DOI: 10.7270/Q2T154FS
					More data for this Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50535669 (CHEMBL1233930) Show SMILES Nc1nc(O)c2N3[C@@H](CN(C3=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2n1 |r| Show InChI InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	663	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of His-tagged human MTHFD2 ( 36 to 350 residues) expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before folitixorin and...				ACS Med Chem Lett 10: 893-898 (2019) Article DOI: 10.1021/acsmedchemlett.9b00069 BindingDB Entry DOI: 10.7270/Q2J67MFK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (Homo sapiens (Human))	BDBM50535650 (CHEMBL4540255) Show SMILES OC(=O)c1ccc(cc1Cl)C(=O)N1CCc2nc([nH]c(=O)c2C1)-c1ccccc1 Show InChI InChI=1S/C21H16ClN3O4/c22-16-10-13(6-7-14(16)21(28)29)20(27)25-9-8-17-15(11-25)19(26)24-18(23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,28,29)(H,23,24,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incuba...				ACS Med Chem Lett 10: 893-898 (2019) Article DOI: 10.1021/acsmedchemlett.9b00069 BindingDB Entry DOI: 10.7270/Q2J67MFK
					More data for this Ligand-Target Pair

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