Compile Data Set for Download or QSAR

Found 49 hits with Last Name = 'patel' and Initial = 'hm'   

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
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50226181 ((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...) Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r| Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Escherichia coli H560 DNA gyrase B ATPase activity after 30 mins by ammonium molybdate/malachite green-based phosphate detection assay				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5447 (CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...) Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	76	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method				Bioorg Med Chem 25: 2713-2723 (2017) Article DOI: 10.1016/j.bmc.2017.03.039 BindingDB Entry DOI: 10.7270/Q2NP26TD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50245703 (CHEMBL4103440) Show SMILES COc1ccc(cc1)-c1nnc(s1)-n1c(nc2cc(Cl)ccc2c1=O)-c1ccccc1 Show InChI InChI=1S/C23H15ClN4O2S/c1-30-17-10-7-15(8-11-17)21-26-27-23(31-21)28-20(14-5-3-2-4-6-14)25-19-13-16(24)9-12-18(19)22(28)29/h2-13H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method				Bioorg Med Chem 25: 2713-2723 (2017) Article DOI: 10.1016/j.bmc.2017.03.039 BindingDB Entry DOI: 10.7270/Q2NP26TD
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50245700 (CHEMBL4077349) Show SMILES Brc1ccc(cc1)C(=O)Nn1c(nc2ccccc2c1=O)-c1ccccc1 Show InChI InChI=1S/C21H14BrN3O2/c22-16-12-10-15(11-13-16)20(26)24-25-19(14-6-2-1-3-7-14)23-18-9-5-4-8-17(18)21(25)27/h1-13H,(H,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method				Bioorg Med Chem 25: 2713-2723 (2017) Article DOI: 10.1016/j.bmc.2017.03.039 BindingDB Entry DOI: 10.7270/Q2NP26TD
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50245705 (CHEMBL4079183) Show SMILES Clc1ccc2c(c1)nc(-c1ccccc1)n(-c1nnc(s1)C1CC1)c2=O Show InChI InChI=1S/C19H13ClN4OS/c20-13-8-9-14-15(10-13)21-16(11-4-2-1-3-5-11)24(18(14)25)19-23-22-17(26-19)12-6-7-12/h1-5,8-10,12H,6-7H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method				Bioorg Med Chem 25: 2713-2723 (2017) Article DOI: 10.1016/j.bmc.2017.03.039 BindingDB Entry DOI: 10.7270/Q2NP26TD
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50245702 (CHEMBL4060821) Show SMILES Clc1ccc2c(c1)nc(-c1ccccc1)n(-c1nnc(s1)-c1ccccc1)c2=O Show InChI InChI=1S/C22H13ClN4OS/c23-16-11-12-17-18(13-16)24-19(14-7-3-1-4-8-14)27(21(17)28)22-26-25-20(29-22)15-9-5-2-6-10-15/h1-13H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.68E+3	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method				Bioorg Med Chem 25: 2713-2723 (2017) Article DOI: 10.1016/j.bmc.2017.03.039 BindingDB Entry DOI: 10.7270/Q2NP26TD
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM153386 (2-(4,5-Dibromo-1H-pyrrole-2-carbonyl)-N-(4-chlorop...) Show SMILES Clc1ccc(NC(=S)NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 Show InChI InChI=1S/C12H9Br2ClN4OS/c13-8-5-9(17-10(8)14)11(20)18-19-12(21)16-7-3-1-6(15)2-4-7/h1-5,17H,(H,18,20)(H2,16,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	8.5	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-2 in 96-well microtiter plates using succinylated gelatin as the sub...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50245707 (CHEMBL4074248) Show SMILES NCCn1c(nc2cc(Cl)ccc2c1=O)-c1ccccc1 Show InChI InChI=1S/C16H14ClN3O/c17-12-6-7-13-14(10-12)19-15(11-4-2-1-3-5-11)20(9-8-18)16(13)21/h1-7,10H,8-9,18H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.11E+3	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method				Bioorg Med Chem 25: 2713-2723 (2017) Article DOI: 10.1016/j.bmc.2017.03.039 BindingDB Entry DOI: 10.7270/Q2NP26TD
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50245701 (CHEMBL4083467) Show SMILES Cc1nnc(s1)-n1c(nc2cc(Cl)ccc2c1=O)-c1ccccc1 Show InChI InChI=1S/C17H11ClN4OS/c1-10-20-21-17(24-10)22-15(11-5-3-2-4-6-11)19-14-9-12(18)7-8-13(14)16(22)23/h2-9H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method				Bioorg Med Chem 25: 2713-2723 (2017) Article DOI: 10.1016/j.bmc.2017.03.039 BindingDB Entry DOI: 10.7270/Q2NP26TD
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM153388 (2-(1-Methyl-4,5-dibromo-1H-pyrrole-2-carbonyl)-N-(...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NNC(=S)Nc1ccccc1F Show InChI InChI=1S/C13H11Br2FN4OS/c1-20-10(6-7(14)11(20)15)12(21)18-19-13(22)17-9-5-3-2-4-8(9)16/h2-6H,1H3,(H,18,21)(H2,17,19,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	8.5	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-2 in 96-well microtiter plates using succinylated gelatin as the sub...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208282 (CHEMBL3885169) Show SMILES Fc1ccc2N(CCN3CCN(CC3)NCc3ccccc3C(F)(F)F)C(=O)C(=O)c2c1 Show InChI InChI=1S/C22H22F4N4O2/c23-16-5-6-19-17(13-16)20(31)21(32)30(19)12-9-28-7-10-29(11-8-28)27-14-15-3-1-2-4-18(15)22(24,25)26/h1-6,13,27H,7-12,14H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.06E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM153385 (2-(4,5-Dibromo-1H-pyrrole-2-carbonyl)-N-(4-nitroph...) Show SMILES [O-][N+](=O)c1ccc(NC(=S)NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 Show InChI InChI=1S/C12H9Br2N5O3S/c13-8-5-9(16-10(8)14)11(20)17-18-12(23)15-6-1-3-7(4-2-6)19(21)22/h1-5,16H,(H,17,20)(H2,15,18,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.37E+4	n/a	n/a	n/a	n/a	8.5	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-2 in 96-well microtiter plates using succinylated gelatin as the sub...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208287 (CHEMBL3885251) Show SMILES Clc1ccc2N(CCN3CCN(CC3)NCc3ccccc3OCc3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C28H29ClN4O3/c29-23-10-11-25-24(18-23)27(34)28(35)33(25)17-14-31-12-15-32(16-13-31)30-19-22-8-4-5-9-26(22)36-20-21-6-2-1-3-7-21/h1-11,18,30H,12-17,19-20H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.38E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208267 (CHEMBL3885298) Show SMILES COc1ccccc1CNN1CCN(CCN2C(=O)C(=O)c3cc(C)ccc23)CC1 Show InChI InChI=1S/C23H28N4O3/c1-17-7-8-20-19(15-17)22(28)23(29)27(20)14-11-25-9-12-26(13-10-25)24-16-18-5-3-4-6-21(18)30-2/h3-8,15,24H,9-14,16H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208289 (CHEMBL3884153) Show SMILES COc1ccc2N(CCN3CCN(CC3)NCc3ccc(Cl)cc3Cl)C(=O)C(=O)c2c1 Show InChI InChI=1S/C22H24Cl2N4O3/c1-31-17-4-5-20-18(13-17)21(29)22(30)28(20)11-8-26-6-9-27(10-7-26)25-14-15-2-3-16(23)12-19(15)24/h2-5,12-13,25H,6-11,14H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM153387 (2-(1-Methyl-4,5-dibromo-1H-pyrrole-2-carbonyl)-N-(...) Show SMILES COc1cc(NC(=S)NNC(=O)c2cc(Br)c(Br)n2C)cc(OC)c1OC Show InChI InChI=1S/C16H18Br2N4O4S/c1-22-10(7-9(17)14(22)18)15(23)20-21-16(27)19-8-5-11(24-2)13(26-4)12(6-8)25-3/h5-7H,1-4H3,(H,20,23)(H2,19,21,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.92E+4	n/a	n/a	n/a	n/a	8.5	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-2 in 96-well microtiter plates using succinylated gelatin as the sub...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208278 (CHEMBL3883815) Show SMILES [O-][N+](=O)c1ccc(CNN2CCN(CCN3C(=O)C(=O)c4ccccc34)CC2)o1 Show InChI InChI=1S/C19H21N5O5/c25-18-15-3-1-2-4-16(15)23(19(18)26)12-9-21-7-10-22(11-8-21)20-13-14-5-6-17(29-14)24(27)28/h1-6,20H,7-13H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208269 (CHEMBL3884702) Show SMILES Fc1ccc2N(CCN3CCN(CC3)NCc3ccccc3F)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H22F2N4O2/c22-16-5-6-19-17(13-16)20(28)21(29)27(19)12-9-25-7-10-26(11-8-25)24-14-15-3-1-2-4-18(15)23/h1-6,13,24H,7-12,14H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208274 (CHEMBL3884677) Show SMILES Clc1cccc(CNN2CCN(CCN3C(=O)C(=O)c4ccccc34)CC2)c1Cl Show InChI InChI=1S/C21H22Cl2N4O2/c22-17-6-3-4-15(19(17)23)14-24-26-11-8-25(9-12-26)10-13-27-18-7-2-1-5-16(18)20(28)21(27)29/h1-7,24H,8-14H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.17E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208283 (CHEMBL3884024) Show SMILES FC(F)(F)c1ccccc1CNN1CCN(CCN2C(=O)C(=O)c3cc(Cl)ccc23)CC1 Show InChI InChI=1S/C22H22ClF3N4O2/c23-16-5-6-19-17(13-16)20(31)21(32)30(19)12-9-28-7-10-29(11-8-28)27-14-15-3-1-2-4-18(15)22(24,25)26/h1-6,13,27H,7-12,14H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM153387 (2-(1-Methyl-4,5-dibromo-1H-pyrrole-2-carbonyl)-N-(...) Show SMILES COc1cc(NC(=S)NNC(=O)c2cc(Br)c(Br)n2C)cc(OC)c1OC Show InChI InChI=1S/C16H18Br2N4O4S/c1-22-10(7-9(17)14(22)18)15(23)20-21-16(27)19-8-5-11(24-2)13(26-4)12(6-8)25-3/h5-7H,1-4H3,(H,20,23)(H2,19,21,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.38E+4	n/a	n/a	n/a	n/a	8.0	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-12 in 96-well microtiter plates using thiopeptolide as the substrate...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208272 (CHEMBL3885289) Show SMILES O=C1N(CCN2CCN(CC2)NCc2ccccc2OCc2ccccc2)c2ccccc2C1=O Show InChI InChI=1S/C28H30N4O3/c33-27-24-11-5-6-12-25(24)32(28(27)34)19-16-30-14-17-31(18-15-30)29-20-23-10-4-7-13-26(23)35-21-22-8-2-1-3-9-22/h1-13,29H,14-21H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208265 (CHEMBL3884787) Show SMILES Cc1ccc2N(CCN3CCN(CC3)NCc3ccccc3OCc3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C29H32N4O3/c1-22-11-12-26-25(19-22)28(34)29(35)33(26)18-15-31-13-16-32(17-14-31)30-20-24-9-5-6-10-27(24)36-21-23-7-3-2-4-8-23/h2-12,19,30H,13-18,20-21H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM153386 (2-(4,5-Dibromo-1H-pyrrole-2-carbonyl)-N-(4-chlorop...) Show SMILES Clc1ccc(NC(=S)NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 Show InChI InChI=1S/C12H9Br2ClN4OS/c13-8-5-9(17-10(8)14)11(20)18-19-12(21)16-7-3-1-6(15)2-4-7/h1-5,17H,(H,18,20)(H2,16,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90E+4	n/a	n/a	n/a	n/a	8.0	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-12 in 96-well microtiter plates using thiopeptolide as the substrate...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50245706 (CHEMBL4072392) Show SMILES CC(=O)c1ccccc1-n1c(nc2cc(Cl)ccc2c1=O)-c1ccccc1 |(31.48,-28.12,;30.56,-29.35,;29.03,-29.16,;31.17,-30.79,;32.48,-30.02,;33.82,-30.78,;33.83,-32.31,;32.51,-33.08,;31.18,-32.31,;29.86,-33.08,;29.87,-34.64,;28.52,-35.42,;27.18,-34.65,;25.84,-35.42,;24.5,-34.65,;23.17,-35.42,;24.5,-33.1,;25.83,-32.33,;27.17,-33.09,;28.51,-32.31,;28.5,-30.76,;31.2,-35.41,;31.2,-36.95,;32.54,-37.72,;33.87,-36.94,;33.86,-35.39,;32.53,-34.63,)| Show InChI InChI=1S/C22H15ClN2O2/c1-14(26)17-9-5-6-10-20(17)25-21(15-7-3-2-4-8-15)24-19-13-16(23)11-12-18(19)22(25)27/h2-13H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method				Bioorg Med Chem 25: 2713-2723 (2017) Article DOI: 10.1016/j.bmc.2017.03.039 BindingDB Entry DOI: 10.7270/Q2NP26TD
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM153385 (2-(4,5-Dibromo-1H-pyrrole-2-carbonyl)-N-(4-nitroph...) Show SMILES [O-][N+](=O)c1ccc(NC(=S)NNC(=O)c2cc(Br)c(Br)[nH]2)cc1 Show InChI InChI=1S/C12H9Br2N5O3S/c13-8-5-9(16-10(8)14)11(20)17-18-12(23)15-6-1-3-7(4-2-6)19(21)22/h1-5,16H,(H,17,20)(H2,15,18,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.21E+4	n/a	n/a	n/a	n/a	8.0	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-12 in 96-well microtiter plates using thiopeptolide as the substrate...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208266 (CHEMBL3884055) Show SMILES Fc1ccc2N(CCN3CCN(CC3)NCc3ccc(Cl)cc3Cl)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H21Cl2FN4O2/c22-15-2-1-14(18(23)11-15)13-25-27-8-5-26(6-9-27)7-10-28-19-4-3-16(24)12-17(19)20(29)21(28)30/h1-4,11-12,25H,5-10,13H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM153388 (2-(1-Methyl-4,5-dibromo-1H-pyrrole-2-carbonyl)-N-(...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NNC(=S)Nc1ccccc1F Show InChI InChI=1S/C13H11Br2FN4OS/c1-20-10(6-7(14)11(20)15)12(21)18-19-13(22)17-9-5-3-2-4-8(9)16/h2-6H,1H3,(H,18,21)(H2,17,19,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.31E+4	n/a	n/a	n/a	n/a	8.0	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-12 in 96-well microtiter plates using thiopeptolide as the substrate...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208290 (CHEMBL3884913) Show SMILES Clc1ccc2N(CCN3CCN(CC3)NCc3cccc(Cl)c3Cl)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H21Cl3N4O2/c22-15-4-5-18-16(12-15)20(29)21(30)28(18)11-8-26-6-9-27(10-7-26)25-13-14-2-1-3-17(23)19(14)24/h1-5,12,25H,6-11,13H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208284 (CHEMBL3884288) Show SMILES [O-][N+](=O)c1ccc(CNN2CCN(CCN3C(=O)C(=O)c4cc(Cl)ccc34)CC2)o1 Show InChI InChI=1S/C19H20ClN5O5/c20-13-1-3-16-15(11-13)18(26)19(27)24(16)10-7-22-5-8-23(9-6-22)21-12-14-2-4-17(30-14)25(28)29/h1-4,11,21H,5-10,12H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.75E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208268 (CHEMBL3885381) Show SMILES FC(F)(F)c1ccccc1CNN1CCN(CCN2C(=O)C(=O)c3ccccc23)CC1 Show InChI InChI=1S/C22H23F3N4O2/c23-22(24,25)18-7-3-1-5-16(18)15-26-28-12-9-27(10-13-28)11-14-29-19-8-4-2-6-17(19)20(30)21(29)31/h1-8,26H,9-15H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208275 (CHEMBL3884003) Show SMILES Cc1ccc2N(CCN3CCN(CC3)NCc3cccc(Cl)c3Cl)C(=O)C(=O)c2c1 Show InChI InChI=1S/C22H24Cl2N4O2/c1-15-5-6-19-17(13-15)21(29)22(30)28(19)12-9-26-7-10-27(11-8-26)25-14-16-3-2-4-18(23)20(16)24/h2-6,13,25H,7-12,14H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.36E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM153389 (2-(1-Methyl-4,5-dibromo-1H-pyrrole-2-carbonyl-N-(f...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NNC(=O)Nc1ccco1 Show InChI InChI=1S/C11H10Br2N4O3/c1-17-7(5-6(12)9(17)13)10(18)15-16-11(19)14-8-3-2-4-20-8/h2-5H,1H3,(H,15,18)(H2,14,16,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.03E+4	n/a	n/a	n/a	n/a	8.5	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-2 in 96-well microtiter plates using succinylated gelatin as the sub...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208264 (CHEMBL3884284) Show SMILES COc1ccc2N(CCN3CCN(CC3)NCc3ccccc3C(F)(F)F)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H25F3N4O3/c1-33-17-6-7-20-18(14-17)21(31)22(32)30(20)13-10-28-8-11-29(12-9-28)27-15-16-4-2-3-5-19(16)23(24,25)26/h2-7,14,27H,8-13,15H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208276 (CHEMBL3883475) Show SMILES Clc1ccc2N(CCN3CCN(CC3)NCc3ccc(Cl)cc3Cl)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H21Cl3N4O2/c22-15-3-4-19-17(11-15)20(29)21(30)28(19)10-7-26-5-8-27(9-6-26)25-13-14-1-2-16(23)12-18(14)24/h1-4,11-12,25H,5-10,13H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208288 (CHEMBL3884713) Show SMILES COc1ccc2N(CCN3CCN(CC3)NCc3ccccc3OCc3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C29H32N4O4/c1-36-24-11-12-26-25(19-24)28(34)29(35)33(26)18-15-31-13-16-32(17-14-31)30-20-23-9-5-6-10-27(23)37-21-22-7-3-2-4-8-22/h2-12,19,30H,13-18,20-21H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.97E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208273 (CHEMBL3884510) Show SMILES Fc1ccc2N(CCN3CCN(CC3)NCc3ccccc3OCc3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C28H29FN4O3/c29-23-10-11-25-24(18-23)27(34)28(35)33(25)17-14-31-12-15-32(16-13-31)30-19-22-8-4-5-9-26(22)36-20-21-6-2-1-3-7-21/h1-11,18,30H,12-17,19-20H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208279 (CHEMBL3883348) Show SMILES COc1ccc2N(CCN3CCN(CC3)NCc3cccc(Cl)c3Cl)C(=O)C(=O)c2c1 Show InChI InChI=1S/C22H24Cl2N4O3/c1-31-16-5-6-19-17(13-16)21(29)22(30)28(19)12-9-26-7-10-27(11-8-26)25-14-15-3-2-4-18(23)20(15)24/h2-6,13,25H,7-12,14H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208270 (CHEMBL3884309) Show SMILES Cc1ccc2N(CCN3CCN(CC3)NCc3ccccc3F)C(=O)C(=O)c2c1 Show InChI InChI=1S/C22H25FN4O2/c1-16-6-7-20-18(14-16)21(28)22(29)27(20)13-10-25-8-11-26(12-9-25)24-15-17-4-2-3-5-19(17)23/h2-7,14,24H,8-13,15H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208286 (CHEMBL3884147) Show SMILES COc1ccccc1CNN1CCN(CCN2C(=O)C(=O)c3cc(Cl)ccc23)CC1 Show InChI InChI=1S/C22H25ClN4O3/c1-30-20-5-3-2-4-16(20)15-24-26-11-8-25(9-12-26)10-13-27-19-7-6-17(23)14-18(19)21(28)22(27)29/h2-7,14,24H,8-13,15H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50245699 (CHEMBL4083815) Show SMILES Clc1ccccc1-c1nnc(s1)-n1c(nc2ccccc2c1=O)-c1ccccc1 Show InChI InChI=1S/C22H13ClN4OS/c23-17-12-6-4-10-15(17)20-25-26-22(29-20)27-19(14-8-2-1-3-9-14)24-18-13-7-5-11-16(18)21(27)28/h1-13H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.82E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method				Bioorg Med Chem 25: 2713-2723 (2017) Article DOI: 10.1016/j.bmc.2017.03.039 BindingDB Entry DOI: 10.7270/Q2NP26TD
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208277 (CHEMBL3883577) Show SMILES Cc1ccc2N(CCN3CCN(CC3)NCc3ccc(Cl)cc3Cl)C(=O)C(=O)c2c1 Show InChI InChI=1S/C22H24Cl2N4O2/c1-15-2-5-20-18(12-15)21(29)22(30)28(20)11-8-26-6-9-27(10-7-26)25-14-16-3-4-17(23)13-19(16)24/h2-5,12-13,25H,6-11,14H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208271 (CHEMBL3885052) Show SMILES COc1ccc2N(CCN3CCN(CC3)NCc3ccccc3OC)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H28N4O4/c1-30-18-7-8-20-19(15-18)22(28)23(29)27(20)14-11-25-9-12-26(13-10-25)24-16-17-5-3-4-6-21(17)31-2/h3-8,15,24H,9-14,16H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208285 (CHEMBL3884900) Show SMILES Fc1ccccc1CNN1CCN(CCN2C(=O)C(=O)c3ccccc23)CC1 Show InChI InChI=1S/C21H23FN4O2/c22-18-7-3-1-5-16(18)15-23-25-12-9-24(10-13-25)11-14-26-19-8-4-2-6-17(19)20(27)21(26)28/h1-8,23H,9-15H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208281 (CHEMBL3883607) Show SMILES Clc1ccc(CNN2CCN(CCN3C(=O)C(=O)c4ccccc34)CC2)c(Cl)c1 Show InChI InChI=1S/C21H22Cl2N4O2/c22-16-6-5-15(18(23)13-16)14-24-26-10-7-25(8-11-26)9-12-27-19-4-2-1-3-17(19)20(28)21(27)29/h1-6,13,24H,7-12,14H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM153389 (2-(1-Methyl-4,5-dibromo-1H-pyrrole-2-carbonyl-N-(f...) Show SMILES Cn1c(Br)c(Br)cc1C(=O)NNC(=O)Nc1ccco1 Show InChI InChI=1S/C11H10Br2N4O3/c1-17-7(5-6(12)9(17)13)10(18)15-16-11(19)14-8-3-2-4-20-8/h2-5H,1H3,(H,15,18)(H2,14,16,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.42E+4	n/a	n/a	n/a	n/a	8.0	25
University of KwaZulu-Nata					Assay Description The synthesized compounds were assayed for the inhibitory activities against MMP-12 in 96-well microtiter plates using thiopeptolide as the substrate...				Chem Biol Drug Des 86: 210-22 (2015) Article DOI: 10.1111/cbdd.12481 BindingDB Entry DOI: 10.7270/Q2K64GSK
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50208280 (CHEMBL3885446) Show SMILES COc1ccc2N(CCN3CCN(CC3)NCc3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C22H26N4O3/c1-29-18-7-8-20-19(15-18)21(27)22(28)26(20)14-11-24-9-12-25(13-10-24)23-16-17-5-3-2-4-6-17/h2-8,15,23H,9-14,16H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50226181 ((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...) Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r| Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence ...				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50226181 ((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...) Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r| Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB Article PubMed	n/a	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a
R. C. Patel Institute of Pharmaceutical Education and Research Curated by ChEMBL					Assay Description Binding affinity to Escherichia coli H560 DNA gyrase B				Eur J Med Chem 124: 160-185 (2016) Article DOI: 10.1016/j.ejmech.2016.08.034 BindingDB Entry DOI: 10.7270/Q2K64M38
					More data for this Ligand-Target Pair