Compile Data Set for Download or QSAR

Found 16 hits of kd for UniProtKB: P9WIL5   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50400285 (CHEMBL1229883) Show SMILES COc1ccc2n(CC(O)=O)c(CNC(=O)c3cc4ccccc4o3)cc2c1 Show InChI InChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	860	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50400287 (CHEMBL1232724) Show SMILES COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)NS(=O)(=O)c1ccc(C)cn1 Show InChI InChI=1S/C18H17N3O6S/c1-11-3-6-16(19-9-11)28(25,26)20-18(24)15-8-12-7-13(27-2)4-5-14(12)21(15)10-17(22)23/h3-9H,10H2,1-2H3,(H,20,24)(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50400286 (CHEMBL1232727) Show SMILES COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)NS(=O)(=O)c1cc2ccccc2o1 Show InChI InChI=1S/C20H16N2O7S/c1-28-14-6-7-15-13(8-14)9-16(22(15)11-18(23)24)20(25)21-30(26,27)19-10-12-4-2-3-5-17(12)29-19/h2-10H,11H2,1H3,(H,21,25)(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50441674 (CHEMBL2435654) Show SMILES Cc1ccc2C(CC(O)=O)C(=Cc2c1)C(=O)NS(=O)(=O)c1cc2ccccc2o1 |c:10| Show InChI InChI=1S/C21H17NO6S/c1-12-6-7-15-14(8-12)9-17(16(15)11-19(23)24)21(25)22-29(26,27)20-10-13-4-2-3-5-18(13)28-20/h2-10,16H,11H2,1H3,(H,22,25)(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology and Science - Pilani Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis pantothenate synthetase				Eur J Med Chem 69: 356-64 (2013) Article DOI: 10.1016/j.ejmech.2013.08.036 BindingDB Entry DOI: 10.7270/Q2H996NS
					More data for this Ligand-Target Pair
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50400277 (CHEMBL1232723) Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)NS(=O)(=O)c1ccc(C)cn1 Show InChI InChI=1S/C16H15N3O4S/c1-10-3-6-15(17-9-10)24(21,22)19-16(20)14-8-11-7-12(23-2)4-5-13(11)18-14/h3-9,18H,1-2H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.90E+4	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84864 (5'-Deoxy-5'-thiodenosine scaffold, 14b) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCc2cccc(c2)N(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H18N6O5S2/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(28-17)6-30-29-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	8.00E+4	n/a	n/a	n/a	7.6	25
University of Cambridge					Assay Description The dissociation constants and enthalpies was determined by isothermal titration calorimety.				Chembiochem 10: 2772-9 (2009) Checked by Author Article DOI: 10.1002/cbic.200900537 BindingDB Entry DOI: 10.7270/Q21J988R
					More data for this Ligand-Target Pair
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50400278 (CHEMBL1230737) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCc2cccc(c2)[N+]([O-])=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H18N6O5S2/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(28-17)6-30-29-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	8.00E+4	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84863 (5'-Deoxy-5'-thiodenosine scaffold, 14a) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCc2ccccc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H19N5O3S2/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-27-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.10E+5	n/a	n/a	n/a	7.6	25
University of Cambridge					Assay Description The dissociation constants and enthalpies was determined by isothermal titration calorimety.				Chembiochem 10: 2772-9 (2009) Checked by Author Article DOI: 10.1002/cbic.200900537 BindingDB Entry DOI: 10.7270/Q21J988R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84863 (5'-Deoxy-5'-thiodenosine scaffold, 14a) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCc2ccccc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H19N5O3S2/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-27-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.10E+5	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84862 (5'-Deoxy-5'-thiodenosine scaffold, 6) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	3.80E+5	n/a	n/a	n/a	7.6	25
University of Cambridge					Assay Description The dissociation constants and enthalpies was determined by isothermal titration calorimety.				Chembiochem 10: 2772-9 (2009) Checked by Author Article DOI: 10.1002/cbic.200900537 BindingDB Entry DOI: 10.7270/Q21J988R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84862 (5'-Deoxy-5'-thiodenosine scaffold, 6) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	3.80E+5	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis Pantothenate synthetase by ITC method				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84866 (5'-Deoxy-5'-thiodenosine scaffold, 18) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCC(O)CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C14H21N5O5S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(23)10(22)8(24-14)4-25-2-1-7(21)3-20/h5-8,10-11,14,20-23H,1-4H2,(H2,15,16,17)/t7?,8-,10-,11-,14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.40E+5	n/a	n/a	n/a	7.6	25
University of Cambridge					Assay Description The dissociation constants and enthalpies was determined by isothermal titration calorimety.				Chembiochem 10: 2772-9 (2009) Checked by Author Article DOI: 10.1002/cbic.200900537 BindingDB Entry DOI: 10.7270/Q21J988R
					More data for this Ligand-Target Pair
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM84865 (5'-Deoxy-5'-thiodenosine scaffold, 14c) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSSCC(O)CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C13H19N5O5S2/c14-11-8-12(16-4-15-11)18(5-17-8)13-10(22)9(21)7(23-13)3-25-24-2-6(20)1-19/h4-7,9-10,13,19-22H,1-3H2,(H2,14,15,16)/t6?,7-,9-,10-,13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.70E+5	n/a	n/a	n/a	7.6	25
University of Cambridge					Assay Description The dissociation constants and enthalpies was determined by isothermal titration calorimety.				Chembiochem 10: 2772-9 (2009) Checked by Author Article DOI: 10.1002/cbic.200900537 BindingDB Entry DOI: 10.7270/Q21J988R
					More data for this Ligand-Target Pair
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50400284 (CHEMBL2181056) Show SMILES COc1ccc2n(CC(O)=O)c(C)cc2c1 Show InChI InChI=1S/C12H13NO3/c1-8-5-9-6-10(16-2)3-4-11(9)13(8)7-12(14)15/h3-6H,7H2,1-2H3,(H,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	8.00E+5	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50345230 (1-benzofuran-2-carboxylic acid | CHEMBL84095 | ben...) Show SMILES OC(=O)c1cc2ccccc2o1 Show InChI InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1.00E+6	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate synthetase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50400288 (CHEMBL280311) Show SMILES COc1ccc2[nH]ccc2c1 Show InChI InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.10E+6	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase ATP-binding site by ITC method				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
					More data for this Ligand-Target Pair				3D Structure (crystal)