Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50036022   

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
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001013 (CHEMBL93959 | Phosphoric acid 4-(4,5-dihydroxy-3-m...) Show SMILES CCOP(=O)(OCC)O[C@@]1(C)[C@@H](OC)[C@H](OC2OC(C)C(O)C(O)C2OC)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2C1=O Show InChI InChI=1S/C31H37O15P/c1-7-42-47(39,43-8-2)46-31(4)28(38)16-12-15-19(23(35)18-14(22(15)34)10-9-11-17(18)32)24(36)20(16)26(29(31)41-6)45-30-27(40-5)25(37)21(33)13(3)44-30/h9-13,21,25-27,29-30,32-33,36-37H,7-8H2,1-6H3/t13?,21?,25?,26-,27?,29+,30?,31-/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	220	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001007 ((Aranciamycin) 4-(4,5-Dihydroxy-3-methoxy-6-methyl...) Show SMILES COC1C(O)C(O)C(C)OC1O[C@H]1[C@H](OC)[C@](C)(O)C(=O)c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12 Show InChI InChI=1S/C27H28O12/c1-9-17(29)21(33)23(36-3)26(38-9)39-22-16-12(24(34)27(2,35)25(22)37-4)8-11-15(20(16)32)19(31)14-10(18(11)30)6-5-7-13(14)28/h5-9,17,21-23,25-26,28-29,32-33,35H,1-4H3/t9?,17?,21?,22-,23?,25+,26?,27-/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	370	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001006 ((10-(p-tolylsulfonyl)hydrazone)-Aranciamycin | CHE...) Show SMILES COC1C(O[C@H]2[C@H](OC)[C@](C)(O)C(=NNS(=O)(=O)c3ccc(C)cc3)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)OC(C)C(O)C1O |w:13.13| Show InChI InChI=1S/C34H36N2O13S/c1-14-9-11-16(12-10-14)50(44,45)36-35-31-19-13-18-22(26(40)21-17(25(18)39)7-6-8-20(21)37)27(41)23(19)29(32(47-5)34(31,3)43)49-33-30(46-4)28(42)24(38)15(2)48-33/h6-13,15,24,28-30,32-33,36-38,41-43H,1-5H3/t15?,24?,28?,29-,30?,32+,33?,34-/m1/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	420	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001017 (2,5,7-Trihydroxy-3-methoxy-2-methyl-4-(3,4,5-trime...) Show SMILES COC1C(C)OC(O[C@H]2[C@H](OC)[C@](C)(O)C(=O)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(OC)C1OC Show InChI InChI=1S/C29H32O12/c1-11-22(36-3)24(37-4)25(38-5)28(40-11)41-23-18-14(26(34)29(2,35)27(23)39-6)10-13-17(21(18)33)20(32)16-12(19(13)31)8-7-9-15(16)30/h7-11,22-25,27-28,30,33,35H,1-6H3/t11?,22?,23-,24?,25?,27+,28?,29-/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	670	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM22984 ((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...) Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r| Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50368352 (Cerubidine | DAUNORUBICIN) Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r| Show InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001011 (4-(4,5-Dihydroxy-3-methoxy-6-methyl-tetrahydro-pyr...) Show SMILES COC1C(O)C(O)C(C)OC1O[C@H]1[C@H](OC)[C@](C)(O)C(=O)c2cc3C(=O)c4ccc(N(C)C)c(O)c4C(=O)c3c(O)c12 Show InChI InChI=1S/C29H33NO12/c1-10-18(31)23(36)25(39-5)28(41-10)42-24-17-13(26(37)29(2,38)27(24)40-6)9-12-16(22(17)35)21(34)15-11(19(12)32)7-8-14(20(15)33)30(3)4/h7-10,18,23-25,27-28,31,33,35-36,38H,1-6H3/t10?,18?,23?,24-,25?,27+,28?,29-/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	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001009 (4-(4,5-Dihydroxy-3-methoxy-6-methyl-tetrahydro-pyr...) Show SMILES COC1C(O)C(O)C(C)OC1O[C@H]1[C@H](OC)[C@@](C)(O)C(=O)c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12 Show InChI InChI=1S/C27H28O12/c1-9-17(29)21(33)23(36-3)26(38-9)39-22-16-12(24(34)27(2,35)25(22)37-4)8-11-15(20(16)32)19(31)14-10(18(11)30)6-5-7-13(14)28/h5-9,17,21-23,25-26,28-29,32-33,35H,1-4H3/t9?,17?,21?,22-,23?,25+,26?,27+/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	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50368351 (ACLACINOMYCIN A | ACLARUBICIN) Show SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC |r| Show InChI InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Concentration inhibiting Clostridium histolyticum collagenase.				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001010 (4-[4-(tert-Butyl-dimethyl-silanyloxy)-5-hydroxy-3-...) Show SMILES COC1C(O[C@H]2[C@H](OC)[C@](C)(O)C(=O)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C Show InChI InChI=1S/C33H42O12Si/c1-14-22(35)27(45-46(8,9)32(2,3)4)28(41-6)31(43-14)44-26-21-17(29(39)33(5,40)30(26)42-7)13-16-20(25(21)38)24(37)19-15(23(16)36)11-10-12-18(19)34/h10-14,22,26-28,30-31,34-35,38,40H,1-9H3/t14?,22?,26-,27?,28?,30+,31?,33-/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	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001012 (2,4,5,7-Tetrahydroxy-3-methoxy-2-methyl-3,4-dihydr...) Show SMILES CO[C@H]1[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2C(=O)[C@@]1(C)O Show InChI InChI=1S/C20H16O8/c1-20(27)18(26)9-6-8-12(16(24)13(9)17(25)19(20)28-2)15(23)11-7(14(8)22)4-3-5-10(11)21/h3-6,17,19,21,24-25,27H,1-2H3/t17-,19+,20-/m1/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	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001008 (4-(4,5-Dihydroxy-3-methoxy-6-methyl-tetrahydro-pyr...) Show SMILES COC1C(O)C(O)C(C)OC1O[C@H]1[C@H](OC)[C@](C)(O)C(=O)c2cc3C(=O)c4c(cc(N(C)C)c(O)c4C(=O)c3c(O)c12)N(C)C Show InChI InChI=1S/C31H38N2O12/c1-11-20(34)25(39)27(42-7)30(44-11)45-26-17-13(28(40)31(2,41)29(26)43-8)9-12-16(23(17)37)24(38)19-18(21(12)35)14(32(3)4)10-15(22(19)36)33(5)6/h9-11,20,25-27,29-30,34,36-37,39,41H,1-8H3/t11?,20?,25?,26-,27?,29+,30?,31-/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50001016 (Acetic acid 3-acetoxy-5-methoxy-2-methyl-6-(3,10,1...) Show SMILES COC1C(O[C@H]2[C@H](OC)[C@](C)(O)C(=O)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)OC(C)C(OC(C)=O)C1OC(C)=O Show InChI InChI=1S/C31H32O14/c1-11-24(43-12(2)32)26(44-13(3)33)27(40-5)30(42-11)45-25-20-16(28(38)31(4,39)29(25)41-6)10-15-19(23(20)37)22(36)18-14(21(15)35)8-7-9-17(18)34/h7-11,24-27,29-30,34,37,39H,1-6H3/t11?,24?,25-,26?,27?,29+,30?,31-/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technical University of Denmark Curated by ChEMBL					Assay Description Inhibitory concentration against Clostridium histolyticum Collagenase				J Med Chem 35: 2768-71 (1992) BindingDB Entry DOI: 10.7270/Q2FN16SC
					More data for this Ligand-Target Pair