Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50008958   

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
Collagenase 3 (Homo sapiens (Human))	BDBM50523959 (CHEMBL4584968) Show SMILES ONC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(cc1)C#Cc1ccc(OCCCCCF)cc1 |r| Show InChI InChI=1S/C25H27FN2O5/c26-14-2-1-3-15-33-22-12-8-19(9-13-22)5-4-18-6-10-20(11-7-18)25(31)28-17-21(29)16-23(28)24(30)27-32/h6-13,21,23,29,32H,1-3,14-17H2,(H,27,30)/t21-,23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523962 (CHEMBL4527411) Show SMILES CCCCCc1ccc(cc1)C#Cc1ccc(cc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NO |r| Show InChI InChI=1S/C25H28N2O4/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)25(30)27-17-22(28)16-23(27)24(29)26-31/h6-9,12-15,22-23,28,31H,2-5,16-17H2,1H3,(H,26,29)/t22-,23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523951 (CHEMBL4437091) Show SMILES CCCCCc1ccc(cc1)C#Cc1ccc(cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NO |r| Show InChI InChI=1S/C25H28N2O4/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)25(30)27-17-22(28)16-23(27)24(29)26-31/h6-9,12-15,22-23,28,31H,2-5,16-17H2,1H3,(H,26,29)/t22-,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM8465 ((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r| Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523956 (CHEMBL4536692) Show SMILES ONC(=O)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 |r| Show InChI InChI=1S/C25H27N3O6/c29-21-16-28(22(23(21)30)24(31)26-33)25(32)20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)15-27-11-13-34-14-12-27/h3-10,21-23,29-30,33H,11-16H2,(H,26,31)/t21-,22+,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523961 (CHEMBL4441587) Show SMILES ONC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 |r| Show InChI InChI=1S/C25H27N3O5/c29-22-15-23(24(30)26-32)28(17-22)25(31)21-9-7-19(8-10-21)2-1-18-3-5-20(6-4-18)16-27-11-13-33-14-12-27/h3-10,22-23,29,32H,11-17H2,(H,26,30)/t22-,23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523958 (CHEMBL4592738) Show SMILES ONC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 |r| Show InChI InChI=1S/C25H27N3O4/c29-24(26-31)23-2-1-13-28(23)25(30)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)18-27-14-16-32-17-15-27/h5-12,23,31H,1-2,13-18H2,(H,26,29)/t23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523963 (CHEMBL4452902) Show SMILES ONC(=O)[C@H]1CCCN1C(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 |r| Show InChI InChI=1S/C25H27N3O4/c29-24(26-31)23-2-1-13-28(23)25(30)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)18-27-14-16-32-17-15-27/h5-12,23,31H,1-2,13-18H2,(H,26,29)/t23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	636	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523955 (CHEMBL4465363) Show SMILES ONC(=O)[C@@H]1CCCN1Cc1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 |r| Show InChI InChI=1S/C25H29N3O3/c29-25(26-30)24-2-1-13-28(24)19-23-11-7-21(8-12-23)4-3-20-5-9-22(10-6-20)18-27-14-16-31-17-15-27/h5-12,24,30H,1-2,13-19H2,(H,26,29)/t24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	939	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523953 (CHEMBL4556395) Show SMILES ONC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 |r| Show InChI InChI=1S/C25H27N3O5/c29-22-15-23(24(30)26-32)28(17-22)25(31)21-9-7-19(8-10-21)2-1-18-3-5-20(6-4-18)16-27-11-13-33-14-12-27/h3-10,22-23,29,32H,11-17H2,(H,26,30)/t22-,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523954 (CHEMBL4463640) Show SMILES ONC(=O)[C@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 |r| Show InChI InChI=1S/C25H27N3O6/c29-21-16-28(22(23(21)30)24(31)26-33)25(32)20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)15-27-11-13-34-14-12-27/h3-10,21-23,29-30,33H,11-16H2,(H,26,31)/t21-,22-,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.32E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523957 (CHEMBL4449693) Show SMILES ONC(=O)[C@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(cc1)C#Cc1ccc(CN2CCSCC2)cc1 |r| Show InChI InChI=1S/C25H27N3O5S/c29-21-16-28(22(23(21)30)24(31)26-33)25(32)20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)15-27-11-13-34-14-12-27/h3-10,21-23,29-30,33H,11-16H2,(H,26,31)/t21-,22-,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523960 (CHEMBL4465665) Show SMILES ONC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 |r| Show InChI InChI=1S/C25H29N3O4/c29-23-15-24(25(30)26-31)28(18-23)17-22-9-5-20(6-10-22)2-1-19-3-7-21(8-4-19)16-27-11-13-32-14-12-27/h3-10,23-24,29,31H,11-18H2,(H,26,30)/t23-,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50523952 (CHEMBL4539203) Show SMILES [H][C@@]12CN([C@@H](C(=O)NO)[C@]1([H])OC(C)(C)O2)C(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 |r| Show InChI InChI=1S/C28H31N3O6/c1-28(2)36-23-18-31(24(25(23)37-28)26(32)29-34)27(33)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)17-30-13-15-35-16-14-30/h5-12,23-25,34H,13-18H2,1-2H3,(H,29,32)/t23-,24-,25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Hamburg Curated by ChEMBL					Assay Description Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrat...				Bioorg Med Chem 27: 1997-2018 (2019) Article DOI: 10.1016/j.bmc.2019.03.056 BindingDB Entry DOI: 10.7270/Q2VH5S8J
					More data for this Ligand-Target Pair