Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50004226   

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
Stromelysin-3 (Mus musculus)	BDBM50480363 (CHEMBL449897) Show SMILES COc1c(O)c(C(=O)\C=C\Nc2ccncc2)c(OC)c2ccoc12 Show InChI InChI=1S/C18H16N2O5/c1-23-16-12-6-10-25-17(12)18(24-2)15(22)14(16)13(21)5-9-20-11-3-7-19-8-4-11/h3-10,22H,1-2H3,(H,19,20)/b9-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0250	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	BDBM50404889 (CHEMBL303714) Show SMILES NCc1nc2ccccc2[nH]1 Show InChI InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.0280	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	BDBM50480365 (CHEMBL466909) Show SMILES COc1c(O)c(C(=O)C2=CN3C=CNC=C3N=C2)c(OC)c2ccoc12 |c:11,14,17,t:8| Show InChI InChI=1S/C18H15N3O5/c1-24-16-11-3-6-26-17(11)18(25-2)15(23)13(16)14(22)10-7-20-12-8-19-4-5-21(12)9-10/h3-9,19,23H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0280	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	BDBM50480366 (CHEMBL513819) Show SMILES COc1c(C(=O)C2=CN3C(Nc4ccccc34)=CN=C2)c(O)cc2occc12 |c:18,20,t:6| Show InChI InChI=1S/C21H15N3O4/c1-27-21-13-6-7-28-17(13)8-16(25)19(21)20(26)12-9-22-10-18-23-14-4-2-3-5-15(14)24(18)11-12/h2-11,23,25H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0290	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	BDBM50480360 (CHEMBL466908) Show SMILES COc1c(O)c(C(=O)C2=CN3C=CC=CC3N=C2)c(OC)c2ccoc12 |c:11,13,17,t:8| Show InChI InChI=1S/C19H16N2O5/c1-24-17-12-6-8-26-18(12)19(25-2)16(23)14(17)15(22)11-9-20-13-5-3-4-7-21(13)10-11/h3-10,13,23H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0320	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	BDBM50480364 (CHEMBL468539) Show SMILES COc1c2occc2c(OC)c2c1occ(C=O)c2=O Show InChI InChI=1S/C14H10O6/c1-17-11-8-3-4-19-12(8)14(18-2)13-9(11)10(16)7(5-15)6-20-13/h3-6H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0320	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	BDBM50480362 (CHEMBL466114) Show SMILES COc1c(O)c(C(=O)C2=CN3OC(C)=NC3N=C2)c(OC)c2ccoc12 |c:13,17,t:8| Show InChI InChI=1S/C17H15N3O6/c1-8-19-17-18-6-9(7-20(17)26-8)12(21)11-13(22)16(24-3)15-10(4-5-25-15)14(11)23-2/h4-7,17,22H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0330	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	BDBM50480367 (CHEMBL468747) Show SMILES COc1c(O)c(C(=O)C2=CN3C(Nc4ccccc34)=CN=C2)c(OC)c2ccoc12 |c:20,22,t:8| Show InChI InChI=1S/C22H17N3O5/c1-28-20-13-7-8-30-21(13)22(29-2)19(27)17(20)18(26)12-9-23-10-16-24-14-5-3-4-6-15(14)25(16)11-12/h3-11,24,27H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0330	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	BDBM50480359 (CHEMBL466907) Show SMILES COc1c(C(=O)c2cnc3nc4ccccc4n3c2)c(O)c(OC)c2occc12 Show InChI InChI=1S/C21H15N3O5/c1-27-18-12-7-8-29-19(12)20(28-2)17(26)15(18)16(25)11-9-22-21-23-13-5-3-4-6-14(13)24(21)10-11/h3-10,26H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	BDBM50480361 (CHEMBL511905) Show SMILES COc1c(O)c(C(=O)C2=CN3C=CSC3N=C2)c(OC)c2ccoc12 |c:11,16,t:8| Show InChI InChI=1S/C17H14N2O5S/c1-22-14-10-3-5-24-15(10)16(23-2)13(21)11(14)12(20)9-7-18-17-19(8-9)4-6-25-17/h3-8,17,21H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0430	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Stromelysin-3 (Mus musculus)	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 GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.15	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Cytotoxicity against human NB-1 cells by MTT assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480362 (CHEMBL466114) Show SMILES COc1c(O)c(C(=O)C2=CN3OC(C)=NC3N=C2)c(OC)c2ccoc12 |c:13,17,t:8| Show InChI InChI=1S/C17H15N3O6/c1-8-19-17-18-6-9(7-20(17)26-8)12(21)11-13(22)16(24-3)15-10(4-5-25-15)14(11)23-2/h4-7,17,22H,1-3H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480363 (CHEMBL449897) Show SMILES COc1c(O)c(C(=O)\C=C\Nc2ccncc2)c(OC)c2ccoc12 Show InChI InChI=1S/C18H16N2O5/c1-23-16-12-6-10-25-17(12)18(24-2)15(22)14(16)13(21)5-9-20-11-3-7-19-8-4-11/h3-10,22H,1-2H3,(H,19,20)/b9-5+	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50404889 (CHEMBL303714) Show SMILES NCc1nc2ccccc2[nH]1 Show InChI InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480367 (CHEMBL468747) Show SMILES COc1c(O)c(C(=O)C2=CN3C(Nc4ccccc34)=CN=C2)c(OC)c2ccoc12 |c:20,22,t:8| Show InChI InChI=1S/C22H17N3O5/c1-28-20-13-7-8-30-21(13)22(29-2)19(27)17(20)18(26)12-9-23-10-16-24-14-5-3-4-6-15(14)25(16)11-12/h3-11,24,27H,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM1437 (5-methoxyindole-2-carboxylic acid [N -[3-(aminoeth...) Show SMILES CCNc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(OC)ccc2[nH]1 Show InChI InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480365 (CHEMBL466909) Show SMILES COc1c(O)c(C(=O)C2=CN3C=CNC=C3N=C2)c(OC)c2ccoc12 |c:11,14,17,t:8| Show InChI InChI=1S/C18H15N3O5/c1-24-16-11-3-6-26-17(11)18(25-2)15(23)13(16)14(22)10-7-20-12-8-19-4-5-21(12)9-10/h3-9,19,23H,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480361 (CHEMBL511905) Show SMILES COc1c(O)c(C(=O)C2=CN3C=CSC3N=C2)c(OC)c2ccoc12 |c:11,16,t:8| Show InChI InChI=1S/C17H14N2O5S/c1-22-14-10-3-5-24-15(10)16(23-2)13(21)11(14)12(20)9-7-18-17-19(8-9)4-6-25-17/h3-8,17,21H,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480360 (CHEMBL466908) Show SMILES COc1c(O)c(C(=O)C2=CN3C=CC=CC3N=C2)c(OC)c2ccoc12 |c:11,13,17,t:8| Show InChI InChI=1S/C19H16N2O5/c1-24-17-12-6-8-26-18(12)19(25-2)16(23)14(17)15(22)11-9-20-13-5-3-4-7-21(13)10-11/h3-10,13,23H,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480364 (CHEMBL468539) Show SMILES COc1c2occc2c(OC)c2c1occ(C=O)c2=O Show InChI InChI=1S/C14H10O6/c1-17-11-8-3-4-19-12(8)14(18-2)13-9(11)10(16)7(5-15)6-20-13/h3-6H,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.75E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480359 (CHEMBL466907) Show SMILES COc1c(C(=O)c2cnc3nc4ccccc4n3c2)c(O)c(OC)c2occc12 Show InChI InChI=1S/C21H15N3O5/c1-27-18-12-7-8-29-19(12)20(28-2)17(26)15(18)16(25)11-9-22-21-23-13-5-3-4-6-14(13)24(21)10-11/h3-10,26H,1-2H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.57E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480366 (CHEMBL513819) Show SMILES COc1c(C(=O)C2=CN3C(Nc4ccccc34)=CN=C2)c(O)cc2occc12 |c:18,20,t:6| Show InChI InChI=1S/C21H15N3O4/c1-27-21-13-6-7-28-17(13)8-16(25)19(21)20(26)12-9-22-10-18-23-14-4-2-3-5-15(14)24(18)11-12/h2-11,23,25H,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.76E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Research Centre Curated by ChEMBL					Assay Description Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay				Bioorg Med Chem Lett 19: 2420-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.069 BindingDB Entry DOI: 10.7270/Q2W098R8
					More data for this Ligand-Target Pair