Compile Data Set for Download or QSAR

Found 224 hits with Last Name = 'sankaran' and Initial = 'b'   

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
Lethal factor (Bacillus anthracis)	BDBM50379543 (CHEMBL2012752) Show SMILES CC[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379542 (CHEMBL2012753) Show SMILES CC[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340754 ((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...) Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379536 (CHEMBL2012836) Show SMILES CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H31F2N3O2/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(29)28-30)27-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26-27,30H,4-7,12H2,1-3H3,(H,28,29)/t20?,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379541 (CHEMBL2012832) Show SMILES CC(C)C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50329265 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379533 (CHEMBL2012838) Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379540 (CHEMBL2012750) Show SMILES C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379535 (CHEMBL2010824) Show SMILES CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379544 (CHEMBL2012751) Show SMILES C[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340758 ((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...) Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lethal factor (Bacillus anthracis)	BDBM50379539 (CHEMBL2012834) Show SMILES Cc1cc(C[C@H](CCCCN[C@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379534 (CHEMBL2012837) Show SMILES CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H30F2N2O3/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(28)27-29)30-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26,29H,4-7,12H2,1-3H3,(H,27,28)/t20?,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50340768 ((R)-2-(4-fluoro-3,5-dimethylphenoxy)-6-(4-fluorobe...) Show SMILES Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H26F2N2O3/c1-14-11-18(12-15(2)20(14)23)28-19(21(26)25-27)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24,27H,3-5,10,13H2,1-2H3,(H,25,26)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379538 (CHEMBL2012833) Show SMILES CC(C)C[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50379537 (CHEMBL2012835) Show SMILES Cc1cc(C[C@H](CCCCN[C@@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM423466 (WO2006061714, P39.1 | WO2006061714-ID-11 | cmdc.20...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.30	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442754 (MPI4) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C29H36N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h3-12,17,19,22-25H,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484193 (CDD-1714) Show SMILES COc1cc(cc(CO)c1OCC(=O)N1CCC(C1)Oc1cccc(c1)C(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine					Assay Description To determine the Ki values of active compounds, 25 nM Mpro was mixed with increasing concentrations of compounds (from 4 nM to 4,000 nM with twofold ...				Proc Natl Acad Sci U S A 118: (2021) Article DOI: 10.1073/pnas.2111172118 BindingDB Entry DOI: 10.7270/Q2W380FK
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...) Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PDB UniChem	Article PubMed	30	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM419133 (BDBM429386 | GC376) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	30	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442755 (MPI5) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C29H42N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h4,7-8,11-12,17,19-20,22-25H,3,5-6,9-10,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484197 (CDD-1976 | WO2023004291, Compound CDD-1976) Show SMILES CN(C)C(=O)COc1ccc(cc1C=O)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C18H17N3O3/c1-21(2)18(23)11-24-17-7-6-12(8-13(17)10-22)14-4-3-5-16-15(14)9-19-20-16/h3-10H,11H2,1-2H3,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine					Assay Description To determine the Ki values of active compounds, 25 nM Mpro was mixed with increasing concentrations of compounds (from 4 nM to 4,000 nM with twofold ...				Proc Natl Acad Sci U S A 118: (2021) Article DOI: 10.1073/pnas.2111172118 BindingDB Entry DOI: 10.7270/Q2W380FK
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442792 (MPI7) Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C32H42N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,19,21,24-27H,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	46	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442794 (MPI9) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)\C=C\c1ccc(Cl)cc1F)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C27H36ClFN4O5/c1-15(2)11-22(26(37)31-20(14-34)12-18-9-10-30-25(18)36)32-27(38)24(16(3)4)33-23(35)8-6-17-5-7-19(28)13-21(17)29/h5-8,13-16,18,20,22,24H,9-12H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b8-6+/t18-,20-,22-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	55	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442762 (MPI6) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C29H44N4O7/c1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h7-11,16,18-19,21-24H,12-15,17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t19?,21-,22-,23-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	59	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484196 (CDD-1713 | WO2023004291, Compound CDD-1713) Show SMILES COc1cc(cc(C=O)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine					Assay Description To determine the Ki values of active compounds, 25 nM Mpro was mixed with increasing concentrations of compounds (from 4 nM to 4,000 nM with twofold ...				Proc Natl Acad Sci U S A 118: (2021) Article DOI: 10.1073/pnas.2111172118 BindingDB Entry DOI: 10.7270/Q2W380FK
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442746 (MPI1) Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C24H27N3O5/c28-15-20(14-19-11-12-25-22(19)29)26-23(30)21(13-17-7-3-1-4-8-17)27-24(31)32-16-18-9-5-2-6-10-18/h1-10,15,19-21H,11-14,16H2,(H,25,29)(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	98	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429372 (MPI2 | med.21724, Compound 43) Show SMILES Fc1cc(Cl)ccc1\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C25H25ClFN3O4/c26-19-8-6-17(21(27)14-19)7-9-23(32)30-22(12-16-4-2-1-3-5-16)25(34)29-20(15-31)13-18-10-11-28-24(18)33/h1-9,14-15,18,20,22H,10-13H2,(H,28,33)(H,29,34)(H,30,32)/b9-7+/t18-,20-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	101	n/a	103	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429100 (MPI8 | jm5b01461, Compound 45) Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	103	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50340758 ((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...) Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-12 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484198 (CDD-1777) Show SMILES CNCc1cc(cc(OC)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C20H24N4O3/c1-21-10-14-8-13(15-6-5-7-17-16(15)11-22-23-17)9-18(26-4)20(14)27-12-19(25)24(2)3/h5-9,11,21H,10,12H2,1-4H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine					Assay Description To determine the Ki values of active compounds, 25 nM Mpro was mixed with increasing concentrations of compounds (from 4 nM to 4,000 nM with twofold ...				Proc Natl Acad Sci U S A 118: (2021) Article DOI: 10.1073/pnas.2111172118 BindingDB Entry DOI: 10.7270/Q2W380FK
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50379533 (CHEMBL2012838) Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-9 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50379533 (CHEMBL2012838) Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-12 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50340758 ((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...) Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-9 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50379533 (CHEMBL2012838) Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-3 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50340758 ((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...) Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-1 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50379533 (CHEMBL2012838) Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-1 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50340768 ((R)-2-(4-fluoro-3,5-dimethylphenoxy)-6-(4-fluorobe...) Show SMILES Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H26F2N2O3/c1-14-11-18(12-15(2)20(14)23)28-19(21(26)25-27)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24,27H,3-5,10,13H2,1-2H3,(H,25,26)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-12 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50379535 (CHEMBL2010824) Show SMILES CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-12 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50340754 ((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...) Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-12 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50379536 (CHEMBL2012836) Show SMILES CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H31F2N3O2/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(29)28-30)27-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26-27,30H,4-7,12H2,1-3H3,(H,28,29)/t20?,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-12 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50329265 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-12 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50379534 (CHEMBL2012837) Show SMILES CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H30F2N2O3/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(28)27-29)30-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26,29H,4-7,12H2,1-3H3,(H,27,28)/t20?,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-9 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50340768 ((R)-2-(4-fluoro-3,5-dimethylphenoxy)-6-(4-fluorobe...) Show SMILES Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H26F2N2O3/c1-14-11-18(12-15(2)20(14)23)28-19(21(26)25-27)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24,27H,3-5,10,13H2,1-2H3,(H,25,26)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-9 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50340754 ((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...) Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-9 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50379536 (CHEMBL2012836) Show SMILES CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H31F2N3O2/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(29)28-30)27-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26-27,30H,4-7,12H2,1-3H3,(H,28,29)/t20?,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-9 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50329265 ((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...) Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r| Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-9 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50340758 ((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...) Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-3 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50379534 (CHEMBL2012837) Show SMILES CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H30F2N2O3/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(28)27-29)30-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26,29H,4-7,12H2,1-3H3,(H,27,28)/t20?,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
PanThera Biopharma, LLC Curated by ChEMBL					Assay Description Inhibition of MMP-3 using OmniMMP as substrate				Bioorg Med Chem Lett 22: 2242-6 (2012) Article DOI: 10.1016/j.bmcl.2012.01.095 BindingDB Entry DOI: 10.7270/Q2MC912Q
					More data for this Ligand-Target Pair

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