Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50011671   

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
Interstitial collagenase (Homo sapiens (Human))	BDBM50031795 ((N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYL...) Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Matrix metalloproteinase-1				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair				3D Structure (docked)
Procathepsin L (Homo sapiens (Human))	BDBM50109171 (CHEMBL122591 | [(S)-1-((S)-1-Methyl-2-oxo-ethylcar...) Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C=O Show InChI InChI=1S/C20H22N2O4/c1-15(13-23)21-19(24)18(12-16-8-4-2-5-9-16)22-20(25)26-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,21,24)(H,22,25)/t15-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Cathepsin L from human kidney				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50109168 ((R)-N*1*-[(S)-1-((S)-1-Formyl-3-methyl-butylcarbam...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO)C=O Show InChI InChI=1S/C23H35N3O5/c1-15(2)10-18(13-21(28)26-31)22(29)25-20(12-17-8-6-5-7-9-17)23(30)24-19(14-27)11-16(3)4/h5-9,14-16,18-20,31H,10-13H2,1-4H3,(H,24,30)(H,25,29)(H,26,28)/t18-,19+,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Cathepsin L from human kidney				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50109167 ((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-1-(2-oxo-eth...) Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O Show InChI InChI=1S/C19H27N3O5/c1-13(2)10-15(12-17(24)22-27)18(25)21-16(19(26)20-8-9-23)11-14-6-4-3-5-7-14/h3-7,9,13,15-16,27H,8,10-12H2,1-2H3,(H,20,26)(H,21,25)(H,22,24)/t15-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Matrix metalloproteinase-1				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair				3D Structure (docked)
Procathepsin L (Homo sapiens (Human))	BDBM50109169 ((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-1-((S)-1-met...) Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C=O Show InChI InChI=1S/C20H29N3O5/c1-13(2)9-16(11-18(25)23-28)19(26)22-17(20(27)21-14(3)12-24)10-15-7-5-4-6-8-15/h4-8,12-14,16-17,28H,9-11H2,1-3H3,(H,21,27)(H,22,26)(H,23,25)/t14-,16+,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Cathepsin L from human kidney				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50109170 (CHEMBL125553 | N*4*-Hydroxy-2-isobutyl-N*1*-[3-met...) Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C=O Show InChI InChI=1S/C17H31N3O5/c1-10(2)6-13(8-15(22)20-25)16(23)19-14(7-11(3)4)17(24)18-12(5)9-21/h9-14,25H,6-8H2,1-5H3,(H,18,24)(H,19,23)(H,20,22)/t12-,13+,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Cathepsin L from human kidney				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50109169 ((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-1-((S)-1-met...) Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C=O Show InChI InChI=1S/C20H29N3O5/c1-13(2)9-16(11-18(25)23-28)19(26)22-17(20(27)21-14(3)12-24)10-15-7-5-4-6-8-15/h4-8,12-14,16-17,28H,9-11H2,1-3H3,(H,21,27)(H,22,26)(H,23,25)/t14-,16+,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Matrix metalloproteinase-1				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair				3D Structure (docked)
Interstitial collagenase (Homo sapiens (Human))	BDBM50109172 ((R)-N*1*-[(S)-1-((S)-2,2-Diethoxy-1-methyl-ethylca...) Show SMILES CCOC(OCC)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO Show InChI InChI=1S/C24H39N3O6/c1-6-32-24(33-7-2)17(5)25-23(30)20(14-18-11-9-8-10-12-18)26-22(29)19(13-16(3)4)15-21(28)27-31/h8-12,16-17,19-20,24,31H,6-7,13-15H2,1-5H3,(H,25,30)(H,26,29)(H,27,28)/t17-,19+,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Matrix metalloproteinase-1				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50109170 (CHEMBL125553 | N*4*-Hydroxy-2-isobutyl-N*1*-[3-met...) Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C=O Show InChI InChI=1S/C17H31N3O5/c1-10(2)6-13(8-15(22)20-25)16(23)19-14(7-11(3)4)17(24)18-12(5)9-21/h9-14,25H,6-8H2,1-5H3,(H,18,24)(H,19,23)(H,20,22)/t12-,13+,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Matrix metalloproteinase-1				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair				3D Structure (docked)
Procathepsin L (Homo sapiens (Human))	BDBM50031795 ((N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYL...) Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Cathepsin L from human kidney				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50109171 (CHEMBL122591 | [(S)-1-((S)-1-Methyl-2-oxo-ethylcar...) Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C=O Show InChI InChI=1S/C20H22N2O4/c1-15(13-23)21-19(24)18(12-16-8-4-2-5-9-16)22-20(25)26-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,21,24)(H,22,25)/t15-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Matrix metalloproteinase-1				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50109172 ((R)-N*1*-[(S)-1-((S)-2,2-Diethoxy-1-methyl-ethylca...) Show SMILES CCOC(OCC)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO Show InChI InChI=1S/C24H39N3O6/c1-6-32-24(33-7-2)17(5)25-23(30)20(14-18-11-9-8-10-12-18)26-22(29)19(13-16(3)4)15-21(28)27-31/h8-12,16-17,19-20,24,31H,6-7,13-15H2,1-5H3,(H,25,30)(H,26,29)(H,27,28)/t17-,19+,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Cathepsin L from human kidney				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50109168 ((R)-N*1*-[(S)-1-((S)-1-Formyl-3-methyl-butylcarbam...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO)C=O Show InChI InChI=1S/C23H35N3O5/c1-15(2)10-18(13-21(28)26-31)22(29)25-20(12-17-8-6-5-7-9-17)23(30)24-19(14-27)11-16(3)4/h5-9,14-16,18-20,31H,10-13H2,1-4H3,(H,24,30)(H,25,29)(H,26,28)/t18-,19+,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Matrix metalloproteinase-1				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50109167 ((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-1-(2-oxo-eth...) Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O Show InChI InChI=1S/C19H27N3O5/c1-13(2)10-15(12-17(24)22-27)18(25)21-16(19(26)20-8-9-23)11-14-6-4-3-5-7-14/h3-7,9,13,15-16,27H,8,10-12H2,1-2H3,(H,20,26)(H,21,25)(H,22,24)/t15-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Organon K.K. Curated by ChEMBL					Assay Description Inhibition of Cathepsin L from human kidney				Bioorg Med Chem Lett 12: 375-8 (2002) BindingDB Entry DOI: 10.7270/Q2J965P0
					More data for this Ligand-Target Pair