Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'schnappinger' and Initial = 'd'   

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
Salicyl-AMP ligase / salicyl-S-ArCP synthetase (Mycobacterium tuberculosis)	BDBM50316153 (CHEMBL4299745) Show SMILES CCN(CC)CC.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)c2n[nH]c3cc(F)ccc3c2=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H17FN8O6S.C6H15N/c19-7-1-2-8-9(3-7)25-26-17(12(8)28)34(31,32)24-4-10-13(29)14(30)18(33-10)27-6-23-11-15(20)21-5-22-16(11)27;1-4-7(5-2)6-3/h1-3,5-6,10,13-14,18,24,29-30H,4H2,(H,25,28)(H2,20,21,22);4-6H2,1-3H3/t10-,13-,14-,18-;/m1./s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant salicylate ligase MbtA expressed in Escherichia coli using salicylic acid as substrate after 20 ...				ACS Med Chem Lett 9: 386-391 (2018) Article DOI: 10.1021/acsmedchemlett.8b00090 BindingDB Entry DOI: 10.7270/Q2RR21SH
					More data for this Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase (Mycobacterium tuberculosis)	BDBM50316151 (CHEMBL4299747) Show SMILES CCN(CC)CC.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)c2n[nH]c3cc(F)c(F)cc3c2=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H16F2N8O6S.C6H15N/c19-7-1-6-9(2-8(7)20)26-27-17(12(6)29)35(32,33)25-3-10-13(30)14(31)18(34-10)28-5-24-11-15(21)22-4-23-16(11)28;1-4-7(5-2)6-3/h1-2,4-5,10,13-14,18,25,30-31H,3H2,(H,26,29)(H2,21,22,23);4-6H2,1-3H3/t10-,13-,14-,18-;/m1./s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant salicylate ligase MbtA expressed in Escherichia coli using salicylic acid as substrate after 20 ...				ACS Med Chem Lett 9: 386-391 (2018) Article DOI: 10.1021/acsmedchemlett.8b00090 BindingDB Entry DOI: 10.7270/Q2RR21SH
					More data for this Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase (Mycobacterium tuberculosis)	BDBM50316152 (CHEMBL4299749) Show SMILES CCN(CC)CC.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)c2n[nH]c3ccccc3c2=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H18N8O6S.C6H15N/c19-15-11-16(21-6-20-15)26(7-22-11)18-14(29)13(28)10(32-18)5-23-33(30,31)17-12(27)8-3-1-2-4-9(8)24-25-17;1-4-7(5-2)6-3/h1-4,6-7,10,13-14,18,23,28-29H,5H2,(H,24,27)(H2,19,20,21);4-6H2,1-3H3/t10-,13-,14-,18-;/m1./s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant salicylate ligase MbtA expressed in Escherichia coli using salicylic acid as substrate after 20 ...				ACS Med Chem Lett 9: 386-391 (2018) Article DOI: 10.1021/acsmedchemlett.8b00090 BindingDB Entry DOI: 10.7270/Q2RR21SH
					More data for this Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase (Mycobacterium tuberculosis)	BDBM50316154 (CHEMBL4299748) Show SMILES CCN(CC)CC.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)c2n[nH]c3ccc(F)cc3c2=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H17FN8O6S.C6H15N/c19-7-1-2-9-8(3-7)12(28)17(26-25-9)34(31,32)24-4-10-13(29)14(30)18(33-10)27-6-23-11-15(20)21-5-22-16(11)27;1-4-7(5-2)6-3/h1-3,5-6,10,13-14,18,24,29-30H,4H2,(H,25,28)(H2,20,21,22);4-6H2,1-3H3/t10-,13-,14-,18-;/m1./s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant salicylate ligase MbtA expressed in Escherichia coli using salicylic acid as substrate after 20 ...				ACS Med Chem Lett 9: 386-391 (2018) Article DOI: 10.1021/acsmedchemlett.8b00090 BindingDB Entry DOI: 10.7270/Q2RR21SH
					More data for this Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase (Mycobacterium tuberculosis)	BDBM50316149 (CHEMBL4168282) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)c2c[nH]c3ccccc3c2=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H19N7O6S/c20-17-13-18(23-7-22-17)26(8-24-13)19-16(29)15(28)11(32-19)5-25-33(30,31)12-6-21-10-4-2-1-3-9(10)14(12)27/h1-4,6-8,11,15-16,19,25,28-29H,5H2,(H,21,27)(H2,20,22,23)/t11-,15-,16-,19-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant salicylate ligase MbtA expressed in Escherichia coli using salicylic acid as substrate after 20 ...				ACS Med Chem Lett 9: 386-391 (2018) Article DOI: 10.1021/acsmedchemlett.8b00090 BindingDB Entry DOI: 10.7270/Q2RR21SH
					More data for this Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase (Mycobacterium tuberculosis)	BDBM50316150 (CHEMBL4160378) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)c2noc3ccccc3c2=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H17N7O7S/c19-15-11-16(21-6-20-15)25(7-22-11)18-14(28)13(27)10(31-18)5-23-33(29,30)17-12(26)8-3-1-2-4-9(8)32-24-17/h1-4,6-7,10,13-14,18,23,27-28H,5H2,(H2,19,20,21)/t10-,13-,14-,18-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant salicylate ligase MbtA expressed in Escherichia coli using salicylic acid as substrate after 20 ...				ACS Med Chem Lett 9: 386-391 (2018) Article DOI: 10.1021/acsmedchemlett.8b00090 BindingDB Entry DOI: 10.7270/Q2RR21SH
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582194 (CHEMBL5085116) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)c(C)c1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582205 (CHEMBL5094563) Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCC3)c12)-c1cc(C)c(O)cn1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582183 (CHEMBL5080207) Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582170 (CHEMBL5074531) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582196 (CHEMBL5083270) Show SMILES Oc1ccc(cc1)-c1oc2ccc(O)c(CNCC3(O)CC3)c2c1C(=O)N1CCC1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582203 (CHEMBL5077530) Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCC3)c12)-c1ccc(O)cn1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582201 (CHEMBL5080864) Show SMILES Oc1ccc(nc1)-c1oc2ccc(O)c(CN3CCCCC3)c2c1C(=O)N1CC(F)C1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582204 (CHEMBL5080306) Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)-c1ccc(O)cn1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582197 (CHEMBL5090255) Show SMILES Oc1ccc(cc1)-c1oc2ccc(O)c(CNCC3(O)CC3)c2c1C(=O)N1CC(F)C1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582173 (CHEMBL5079632) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair				3D Structure (crystal)
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582189 (CHEMBL5090267) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc2[nH]ccc2c1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50520948 (CHEMBL4443524) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCCCC3)c12)-c1ccc(O)cc1 Show InChI InChI=1S/C22H24N2O4/c1-23-22(27)20-19-16(13-24-11-3-2-4-12-24)17(26)9-10-18(19)28-21(20)14-5-7-15(25)8-6-14/h5-10,25-26H,2-4,11-13H2,1H3,(H,23,27)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair				3D Structure (crystal)
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582169 (CHEMBL5070158) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582192 (CHEMBL5084527) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cc1F Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582202 (CHEMBL5084231) Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cn1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582182 (CHEMBL5091803) Show SMILES Oc1ccc(cc1)-c1oc2ccc(O)c(CN3CCC4(COC4)C3)c2c1C(=O)N1CC(F)C1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582171 (CHEMBL5079408) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC[C@@H](O)C3)c12)-c1ccc(O)cc1 |r| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582175 (CHEMBL5092632) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CC4(COC4)C3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582193 (CHEMBL5086988) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1c(F)cc(O)cc1F |(36.94,-34.48,;36.47,-35.95,;34.96,-36.27,;33.93,-35.13,;34.49,-37.73,;35.4,-38.99,;34.6,-40.02,;33.01,-39.76,;31.68,-40.53,;30.34,-39.76,;30.35,-38.22,;29.01,-37.45,;31.68,-37.45,;31.67,-35.91,;30.34,-35.14,;28.94,-35.78,;27.9,-34.63,;28.66,-33.3,;29.06,-31.8,;27.57,-31.41,;27.17,-32.9,;30.17,-33.61,;33.01,-38.21,;36.93,-38.98,;37.7,-40.32,;36.93,-41.65,;39.24,-40.32,;40.01,-38.99,;41.55,-38.98,;39.23,-37.65,;37.69,-37.66,;37.39,-36.28,)| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582172 (CHEMBL5073352) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CNCC3(O)CC3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582177 (CHEMBL5090580) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CC4(C3)CCOC4)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582184 (CHEMBL5074163) Show SMILES Oc1ccc(cc1)-c1cc2c(CN3CCC4(COC4)C3)c(O)ccc2o1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582185 (CHEMBL5087069) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccccc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	640	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582181 (CHEMBL5082225) Show SMILES Oc1ccc(cc1)-c1oc2ccc(O)c(CN3CCC4(COC4)C3)c2c1C(=O)N1CCC1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582188 (CHEMBL5093338) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(OC)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582191 (CHEMBL5069637) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)c(F)c1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582186 (CHEMBL5084676) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1cccc(O)c1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582200 (CHEMBL5080645) Show SMILES Oc1ccc(nc1)-c1oc2ccc(O)c(CN3CCCC3)c2c1C(=O)N1CCC1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582199 (CHEMBL5091583) Show SMILES Oc1ccc(nc1)-c1oc2ccc(O)c(CN3CCCCC3)c2c1C(=O)N1CCC1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	740	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582176 (CHEMBL5074920) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(CCO4)C3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582180 (CHEMBL5069500) Show SMILES CN(C)C(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582195 (CHEMBL5084912) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cc1C Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582178 (CHEMBL5086229) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCCC(F)(F)C3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582187 (CHEMBL5069909) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(CO)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582174 (CHEMBL5086050) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CC4(CCO4)C3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Staphylococcus aureus)	BDBM159897 (BDBM159898 | US9040528, 53) Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(noc4c(F)c23)-n2cncn2)C(=O)NC(=O)NC1=O |r| Show InChI InChI=1S/C20H18FN7O5/c1-8-5-27-13-10(3-11-14(12(13)21)33-26-16(11)28-7-22-6-23-28)4-20(15(27)9(2)32-8)17(29)24-19(31)25-18(20)30/h3,6-9,15H,4-5H2,1-2H3,(H2,24,25,29,30,31)/t8-,9+,15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00266 BindingDB Entry DOI: 10.7270/Q2C251HR
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582179 (CHEMBL5083712) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC(F)CC3)c12)-c1ccc(O)cc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50582188 (CHEMBL5093338) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(OC)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hERG ion channel by Q patch-clamp method				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582198 (CHEMBL5084615) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)-c1ccc(O)cn1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50605628 (CHEMBL5189511) Show SMILES [H][C@]12[C@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(noc2c1F)-c1nnc(C)o1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00266 BindingDB Entry DOI: 10.7270/Q2C251HR
					More data for this Ligand-Target Pair
Polyketide synthase Pks13 (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50582190 (CHEMBL5093986) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cn1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50605623 (CHEMBL5203837) Show SMILES [H][C@]12[C@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(OC[C@@H]3CCC(=O)N3)noc2c1F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00266 BindingDB Entry DOI: 10.7270/Q2C251HR
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50582183 (CHEMBL5080207) Show SMILES CC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hERG ion channel by Q patch-clamp method				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50582191 (CHEMBL5069637) Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)c(F)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hERG ion channel by Q patch-clamp method				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01586 BindingDB Entry DOI: 10.7270/Q24T6P88
					More data for this Ligand-Target Pair

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