Compile Data Set for Download or QSAR

Found 742 hits with Last Name = 'kumar' and Initial = 'u'   

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
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50427257 (CHEMBL2325118) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H32N4O8/c1-3-12(2)18(22(33)34)26-21(32)16(11-27)25-20(31)15(9-13-7-5-4-6-8-13)24-19(30)14(23)10-17(28)29/h4-8,12,14-16,18,27H,3,9-11,23H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)/t12-,14-,15-,16-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis CysK1				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50427257 (CHEMBL2325118) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(O)=O |r| Show InChI InChI=1S/C22H32N4O8/c1-3-12(2)18(22(33)34)26-21(32)16(11-27)25-20(31)15(9-13-7-5-4-6-8-13)24-19(30)14(23)10-17(28)29/h4-8,12,14-16,18,27H,3,9-11,23H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)/t12-,14-,15-,16-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis CysK1				Bioorg Med Chem Lett 23: 1182-6 (2013) Article DOI: 10.1016/j.bmcl.2013.01.031 BindingDB Entry DOI: 10.7270/Q2416ZDF
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439141 (CHEMBL2418481) Show SMILES CN1\C(S\C(=C/c2ccc(F)cc2)C1=O)=N\c1cccc(c1)C(O)=O Show InChI InChI=1S/C18H13FN2O3S/c1-21-16(22)15(9-11-5-7-13(19)8-6-11)25-18(21)20-14-4-2-3-12(10-14)17(23)24/h2-10H,1H3,(H,23,24)/b15-9-,20-18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439146 (CHEMBL2418529) Show SMILES CN1C(=O)\C(S\C1=N/c1cccc(c1)C(O)=O)=C\c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C25H20N2O4S/c1-27-23(28)22(32-25(27)26-20-9-5-8-19(15-20)24(29)30)14-17-10-12-21(13-11-17)31-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,29,30)/b22-14-,26-25-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Staphylococcus aureus)	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	DrugBank PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology & Science-Pilani Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysi...				Bioorg Med Chem 22: 5970-87 (2014) Article DOI: 10.1016/j.bmc.2014.09.008 BindingDB Entry DOI: 10.7270/Q23X89MP
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Staphylococcus aureus)	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) 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 DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	7.6	25
Birla Institute of Technology & Science-Pilani, Hyderabad Campus					Assay Description Supercoiling assay was performed using the commercially available kit (DNA gyrase supercoiling assay kit: SAS4001) from Inspiralis Pvt.limited, Norwi...				Chem Biol Drug Des 86: 918-25 (2015) Article DOI: 10.1111/cbdd.12529 BindingDB Entry DOI: 10.7270/Q2610Z29
					More data for this Ligand-Target Pair				3D Structure (crystal)
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439147 (CHEMBL2418524) Show SMILES COc1ccc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)cc1 Show InChI InChI=1S/C19H16N2O4S/c1-21-17(22)16(10-12-6-8-15(25-2)9-7-12)26-19(21)20-14-5-3-4-13(11-14)18(23)24/h3-11H,1-2H3,(H,23,24)/b16-10-,20-19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439140 (CHEMBL2418487) Show SMILES CN(C)c1ccc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)cc1 Show InChI InChI=1S/C20H19N3O3S/c1-22(2)16-9-7-13(8-10-16)11-17-18(24)23(3)20(27-17)21-15-6-4-5-14(12-15)19(25)26/h4-12H,1-3H3,(H,25,26)/b17-11-,21-20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					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	46	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis 155 6His-tagged DNA gyrase B catalytic domain ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS ce...				Eur J Med Chem 122: 216-231 (2016) Article DOI: 10.1016/j.ejmech.2016.06.042 BindingDB Entry DOI: 10.7270/Q2DB83TT
					More data for this Ligand-Target Pair				3D Structure (crystal)
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439143 (CHEMBL2418504) Show SMILES COc1ccc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)cc1OC Show InChI InChI=1S/C20H18N2O5S/c1-22-18(23)17(10-12-7-8-15(26-2)16(9-12)27-3)28-20(22)21-14-6-4-5-13(11-14)19(24)25/h4-11H,1-3H3,(H,24,25)/b17-10-,21-20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439142 (CHEMBL2418505) Show SMILES CCN1C(=O)\C(S\C1=N/c1cccc(c1)C(O)=O)=C\c1ccc(OC)c(OC)c1 Show InChI InChI=1S/C21H20N2O5S/c1-4-23-19(24)18(11-13-8-9-16(27-2)17(10-13)28-3)29-21(23)22-15-7-5-6-14(12-15)20(25)26/h5-12H,4H2,1-3H3,(H,25,26)/b18-11-,22-21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439144 (CHEMBL2418502) Show SMILES COc1cc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)ccc1O Show InChI InChI=1S/C19H16N2O5S/c1-21-17(23)16(9-11-6-7-14(22)15(8-11)26-2)27-19(21)20-13-5-3-4-12(10-13)18(24)25/h3-10,22H,1-2H3,(H,24,25)/b16-9-,20-19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439152 (CHEMBL2418568) Show SMILES CN1\C(S\C(=C/c2ccc(O)cc2)C1=O)=N\c1cccc(c1)C(O)=O Show InChI InChI=1S/C18H14N2O4S/c1-20-16(22)15(9-11-5-7-14(21)8-6-11)25-18(20)19-13-4-2-3-12(10-13)17(23)24/h2-10,21H,1H3,(H,23,24)/b15-9-,19-18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439139 (CHEMBL2418489) Show SMILES COc1cc(\C=C2/S\C(=N/c3cccc(c3)C(O)=O)N(C)C2=O)cc(OC)c1OC Show InChI InChI=1S/C21H20N2O6S/c1-23-19(24)17(10-12-8-15(27-2)18(29-4)16(9-12)28-3)30-21(23)22-14-7-5-6-13(11-14)20(25)26/h5-11H,1-4H3,(H,25,26)/b17-10-,22-21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104286 (CHEMBL3593715) Show SMILES O=c1[nH]c(nc2CCCCc12)N1CCN(Cc2ccncc2)CC1 Show InChI InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104286 (CHEMBL3593715) Show SMILES O=c1[nH]c(nc2CCCCc12)N1CCN(Cc2ccncc2)CC1 Show InChI InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair				3D Structure (crystal)
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439150 (CHEMBL2418545) Show SMILES CCCN1\C(S\C(=C/c2ccc(O)cc2)C1=O)=N\c1cccc(c1)C(O)=O Show InChI InChI=1S/C20H18N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)/b17-11-,21-20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50351206 (CHEMBL1818383) Show SMILES COc1c2n(cc(C(O)=O)c([O-])c2cc(F)c1=[N+]1C(C)CN(CC1C)C(=O)CC[N+]([O-])=O)C1CC1 |(26.56,-22.89,;25.58,-22.34,;25.59,-20.8,;26.92,-20.05,;28.23,-20.83,;29.58,-20.08,;29.6,-18.54,;30.94,-17.79,;32.26,-18.58,;30.96,-16.25,;28.27,-17.75,;28.29,-16.21,;26.94,-18.51,;25.6,-17.73,;24.27,-18.5,;22.94,-17.72,;24.26,-20.03,;22.93,-20.8,;21.59,-20.01,;21.6,-18.47,;20.24,-20.78,;20.24,-22.32,;21.58,-23.11,;22.91,-22.34,;24.24,-23.12,;18.9,-23.09,;18.9,-24.64,;17.57,-22.32,;16.22,-23.09,;14.88,-22.32,;14.88,-20.78,;13.54,-23.09,;28.22,-22.37,;27.43,-23.69,;28.97,-23.72,)| Show InChI InChI=1S/C23H27FN4O7/c1-12-9-25(18(29)6-7-27(33)34)10-13(2)28(12)20-17(24)8-15-19(22(20)35-3)26(14-4-5-14)11-16(21(15)30)23(31)32/h8,11-14H,4-7,9-10H2,1-3H3,(H,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science-Pilani Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis isocitrate lyase				Bioorg Med Chem Lett 21: 5149-54 (2011) Article DOI: 10.1016/j.bmcl.2011.07.062 BindingDB Entry DOI: 10.7270/Q20002GQ
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439151 (CHEMBL2418569) Show SMILES CCN1\C(S\C(=C/c2ccc(O)cc2)C1=O)=N\c1cccc(c1)C(O)=O Show InChI InChI=1S/C19H16N2O4S/c1-2-21-17(23)16(10-12-6-8-15(22)9-7-12)26-19(21)20-14-5-3-4-13(11-14)18(24)25/h3-11,22H,2H2,1H3,(H,24,25)/b16-10-,20-19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	101	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439138 (CHEMBL2418558) Show SMILES CN1C(=O)\C(S\C1=N/c1cccc(c1)C(O)=O)=C\c1ccccc1OCC(O)=O Show InChI InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/b16-10-,21-20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	103	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis CysK1				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair				3D Structure (crystal)
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439149 (CHEMBL2418548) Show SMILES OC(=O)c1cccc(c1)\N=C1/S\C(=C/c2ccc(O)cc2)C(=O)N1CC=C Show InChI InChI=1S/C20H16N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h2-9,11-12,23H,1,10H2,(H,25,26)/b17-11-,21-20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50351204 (CHEMBL1818381) Show SMILES OC(=O)c1cn(C2CC2)c2cc(c(F)cc2c1[O-])=[N+]1CCN(CC1)C(=O)CC[N+]([O-])=O |(34.07,-7.8,;32.75,-7.01,;32.77,-5.47,;31.4,-7.76,;31.38,-9.3,;30.04,-10.05,;30.02,-11.59,;29.24,-12.91,;30.78,-12.94,;28.72,-9.27,;27.4,-10.02,;26.06,-9.25,;26.07,-7.72,;24.74,-6.94,;27.4,-6.95,;28.74,-7.73,;30.08,-6.97,;30.09,-5.43,;24.73,-10.02,;24.72,-11.56,;23.38,-12.33,;22.05,-11.54,;22.04,-10,;23.39,-9.23,;20.7,-12.31,;20.7,-13.86,;19.37,-11.54,;18.03,-12.31,;16.69,-11.54,;16.68,-10,;15.34,-12.31,)| Show InChI InChI=1S/C20H21FN4O6/c21-15-9-13-16(24(12-1-2-12)11-14(19(13)27)20(28)29)10-17(15)22-5-7-23(8-6-22)18(26)3-4-25(30)31/h9-12H,1-8H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science-Pilani Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis isocitrate lyase				Bioorg Med Chem Lett 21: 5149-54 (2011) Article DOI: 10.1016/j.bmcl.2011.07.062 BindingDB Entry DOI: 10.7270/Q20002GQ
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) 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 DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	7.5	n/a
Birla Institute of Technology & Science-Pilani, Hyderabad Campus					Assay Description Initially, equimolar quantities of about 0.5µM each of E. coli gyraseA and S. aureus gyraseB were incubated for a period of 45 min with salmon sperm ...				Chem Biol Drug Des 86: 918-25 (2015) Article DOI: 10.1111/cbdd.12529 BindingDB Entry DOI: 10.7270/Q2610Z29
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Staphylococcus aureus)	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	DrugBank PDB Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology & Science-Pilani Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity				Bioorg Med Chem 22: 5970-87 (2014) Article DOI: 10.1016/j.bmc.2014.09.008 BindingDB Entry DOI: 10.7270/Q23X89MP
					More data for this Ligand-Target Pair				3D Structure (crystal)
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439148 (CHEMBL2418551) Show SMILES CC(C)N1\C(S\C(=C/c2ccc(O)cc2)C1=O)=N\c1cccc(c1)C(O)=O Show InChI InChI=1S/C20H18N2O4S/c1-12(2)22-18(24)17(10-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(11-15)19(25)26/h3-12,23H,1-2H3,(H,25,26)/b17-10-,21-20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	141	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104288 (CHEMBL3594137) Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1 Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104288 (CHEMBL3594137) Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1 Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	155	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
O-acetylserine sulfhydrylase (Mycobacterium tuberculosis)	BDBM50439145 (CHEMBL2418514) Show SMILES COc1ccccc1\C=C1/S\C(=N/c2cccc(c2)C(O)=O)N(C)C1=O Show InChI InChI=1S/C19H16N2O4S/c1-21-17(22)16(11-12-6-3-4-9-15(12)25-2)26-19(21)20-14-8-5-7-13(10-14)18(23)24/h3-11H,1-2H3,(H,23,24)/b16-11-,20-19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrop...				J Med Chem 56: 6457-66 (2013) Article DOI: 10.1021/jm400710k BindingDB Entry DOI: 10.7270/Q2GB25GH
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50423645 (Albamycin | Cathomycin | NOVOBIOCIN) 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] 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-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay				Bioorg Med Chem 22: 6552-63 (2015) Article DOI: 10.1016/j.bmc.2014.10.016 BindingDB Entry DOI: 10.7270/Q2D50PJH
					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	180	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50423645 (Albamycin | Cathomycin | NOVOBIOCIN) 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] 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-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) after 2 hrs				Eur J Med Chem 70: 143-53 (2013) Article DOI: 10.1016/j.ejmech.2013.09.025 BindingDB Entry DOI: 10.7270/Q2T72JWH
					More data for this Ligand-Target Pair
Isocitrate lyase (Mycobacterium tuberculosis)	BDBM50351203 (CHEMBL1818380) Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CC1)C(=O)CC[N+]([O-])=O Show InChI InChI=1S/C19H21FN4O6/c1-2-21-11-13(19(27)28)18(26)12-9-14(20)16(10-15(12)21)22-5-7-23(8-6-22)17(25)3-4-24(29)30/h9-11H,2-8H2,1H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science-Pilani Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis isocitrate lyase				Bioorg Med Chem Lett 21: 5149-54 (2011) Article DOI: 10.1016/j.bmcl.2011.07.062 BindingDB Entry DOI: 10.7270/Q20002GQ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104287 (CHEMBL3594136) Show SMILES CC(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1 Show InChI InChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16-18-15-6-4-3-5-14(15)17(20)19-16/h3-11,16,18H,1-2H3,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104287 (CHEMBL3594136) Show SMILES CC(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1 Show InChI InChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16-18-15-6-4-3-5-14(15)17(20)19-16/h3-11,16,18H,1-2H3,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	234	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104285 (CHEMBL3593716) Show SMILES CN1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1 Show InChI InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104285 (CHEMBL3593716) Show SMILES CN1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1 Show InChI InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	302	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair				3D Structure (crystal)
CREB-binding protein (Homo sapiens (Human))	BDBM50266292 (CHEMBL3906203) Show SMILES CCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCN(C)C1)-c1ccc(OC)c(OC)c1 Show InChI InChI=1S/C22H17N3O3/c1-12-10-17-18(24(3)22(28)23(17)2)11-16(12)25-20(26)14-8-4-6-13-7-5-9-15(19(13)14)21(25)27/h4-11H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	324	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Alphascreen assay. Binding to CREBBPA (domain start/stop: R1081-G1197) by alphascreen assay				Cancer Res 75: 5106-5119 (2015) Article DOI: 10.1158/0008-5472.CAN-15-0236 BindingDB Entry DOI: 10.7270/Q2HQ43GJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104290 (CHEMBL268379) Show SMILES CC(C)c1ccc(cc1)C1NC(=O)c2cccnc2N1 Show InChI InChI=1S/C16H17N3O/c1-10(2)11-5-7-12(8-6-11)14-18-15-13(16(20)19-14)4-3-9-17-15/h3-10,14H,1-2H3,(H,17,18)(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	355	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104290 (CHEMBL268379) Show SMILES CC(C)c1ccc(cc1)C1NC(=O)c2cccnc2N1 Show InChI InChI=1S/C16H17N3O/c1-10(2)11-5-7-12(8-6-11)14-18-15-13(16(20)19-14)4-3-9-17-15/h3-10,14H,1-2H3,(H,17,18)(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50104286 (CHEMBL3593715) Show SMILES O=c1[nH]c(nc2CCCCc12)N1CCN(Cc2ccncc2)CC1 Show InChI InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM150782 (2-(4-Chlorophenyl)-2,3-dihydroquinazolin-4(1H)-one...) Show SMILES Clc1ccc(cc1)C1NC(=O)c2ccccc2N1 Show InChI InChI=1S/C14H11ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM150782 (2-(4-Chlorophenyl)-2,3-dihydroquinazolin-4(1H)-one...) Show SMILES Clc1ccc(cc1)C1NC(=O)c2ccccc2N1 Show InChI InChI=1S/C14H11ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	417	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104293 (CHEMBL3594132) Show SMILES O=C1NC(Nc2ccccc12)c1ccccc1OCc1ccccc1 Show InChI InChI=1S/C21H18N2O2/c24-21-16-10-4-6-12-18(16)22-20(23-21)17-11-5-7-13-19(17)25-14-15-8-2-1-3-9-15/h1-13,20,22H,14H2,(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	575	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104293 (CHEMBL3594132) Show SMILES O=C1NC(Nc2ccccc12)c1ccccc1OCc1ccccc1 Show InChI InChI=1S/C21H18N2O2/c24-21-16-10-4-6-12-18(16)22-20(23-21)17-11-5-7-13-19(17)25-14-15-8-2-1-3-9-15/h1-13,20,22H,14H2,(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50104288 (CHEMBL3594137) Show SMILES CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1 Show InChI InChI=1S/C18H20N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11,16,19H,1-3H3,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104284 (CHEMBL2144572) Show SMILES CCc1c(C)nc(nc1O)N1CCN(CC1)c1ccccc1F Show InChI InChI=1S/C17H21FN4O/c1-3-13-12(2)19-17(20-16(13)23)22-10-8-21(9-11-22)15-7-5-4-6-14(15)18/h4-7H,3,8-11H2,1-2H3,(H,19,20,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104284 (CHEMBL2144572) Show SMILES CCc1c(C)nc(nc1O)N1CCN(CC1)c1ccccc1F Show InChI InChI=1S/C17H21FN4O/c1-3-13-12(2)19-17(20-16(13)23)22-10-8-21(9-11-22)15-7-5-4-6-14(15)18/h4-7H,3,8-11H2,1-2H3,(H,19,20,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	724	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104317 (CHEMBL3594127) Show SMILES Clc1ccc(cc1)C1NC(=O)c2cccnc2N1 Show InChI InChI=1S/C13H10ClN3O/c14-9-5-3-8(4-6-9)11-16-12-10(13(18)17-11)2-1-7-15-12/h1-7,11H,(H,15,16)(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	759	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50104317 (CHEMBL3594127) Show SMILES Clc1ccc(cc1)C1NC(=O)c2cccnc2N1 Show InChI InChI=1S/C13H10ClN3O/c14-9-5-3-8(4-6-9)11-16-12-10(13(18)17-11)2-1-7-15-12/h1-7,11H,(H,15,16)(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	760	n/a	n/a	n/a	n/a	n/a	n/a
University of Oulu Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay				Bioorg Med Chem 23: 4139-49 (2015) Article DOI: 10.1016/j.bmc.2015.06.063 BindingDB Entry DOI: 10.7270/Q2W66NJ2
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50366824 (Avelox | MOXIFLOXACIN | Moxifl-oxacin) Show SMILES COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1 |r| Show InChI InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	810	n/a	n/a	n/a	n/a	7.5	n/a
Birla Institute of Technology & Science-Pilani, Hyderabad Campus					Assay Description Initially, equimolar quantities of about 0.5µM each of E. coli gyraseA and S. aureus gyraseB were incubated for a period of 45 min with salmon sperm ...				Chem Biol Drug Des 86: 918-25 (2015) Article DOI: 10.1111/cbdd.12529 BindingDB Entry DOI: 10.7270/Q2610Z29
					More data for this Ligand-Target Pair

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