Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50008542   

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
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443008 (Pyridomycin) Show SMILES CC\C(C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O |r| Show InChI InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.43E+3	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate				J Med Chem 63: 1105-1131 (2020) Article DOI: 10.1021/acs.jmedchem.9b01457 BindingDB Entry DOI: 10.7270/Q2BR8WJ8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50520246 (CHEMBL4564729) Show SMILES C[C@H]1OC(=O)[C@H](OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O)C1CCCCC1 |r| Show InChI InChI=1S/C29H36N4O8/c1-16-24(35)20(14-18-8-6-12-30-15-18)32-26(36)22(33-27(37)23-21(34)11-7-13-31-23)17(2)40-29(39)25(41-28(16)38)19-9-4-3-5-10-19/h6-8,11-13,15-17,19-20,22,24-25,34-35H,3-5,9-10,14H2,1-2H3,(H,32,36)(H,33,37)/t16-,17-,20+,22+,24+,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate				J Med Chem 63: 1105-1131 (2020) Article DOI: 10.1021/acs.jmedchem.9b01457 BindingDB Entry DOI: 10.7270/Q2BR8WJ8
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50520247 (CHEMBL4565976) Show SMILES C[C@H]1OC(=O)[C@@H](Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O |r| Show InChI InChI=1S/C30H32N4O8/c1-17-26(36)21(14-20-10-6-12-31-16-20)33-27(37)24(34-28(38)25-22(35)11-7-13-32-25)18(2)41-30(40)23(42-29(17)39)15-19-8-4-3-5-9-19/h3-13,16-18,21,23-24,26,35-36H,14-15H2,1-2H3,(H,33,37)(H,34,38)/t17-,18-,21+,23-,24+,26+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.91E+4	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate				J Med Chem 63: 1105-1131 (2020) Article DOI: 10.1021/acs.jmedchem.9b01457 BindingDB Entry DOI: 10.7270/Q2BR8WJ8
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50520249 (CHEMBL4548115) Show SMILES [H][C@@]1(OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O)[C@H](C)CC |r| Show InChI InChI=1S/C27H34N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13-16,18,20,22-23,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/t14-,15-,16-,18+,20+,22+,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate				J Med Chem 63: 1105-1131 (2020) Article DOI: 10.1021/acs.jmedchem.9b01457 BindingDB Entry DOI: 10.7270/Q2BR8WJ8
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50489465 (CHEMBL2323583) Show SMILES CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O |r| Show InChI InChI=1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.28E+4	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate				J Med Chem 63: 1105-1131 (2020) Article DOI: 10.1021/acs.jmedchem.9b01457 BindingDB Entry DOI: 10.7270/Q2BR8WJ8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50520250 (CHEMBL4575301) Show SMILES [H][C@@]1(OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O)[C@@H](C)CC |r| Show InChI InChI=1S/C27H34N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13-16,18,20,22-23,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/t14-,15+,16+,18-,20-,22-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate				J Med Chem 63: 1105-1131 (2020) Article DOI: 10.1021/acs.jmedchem.9b01457 BindingDB Entry DOI: 10.7270/Q2BR8WJ8
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50520245 (CHEMBL4454539) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O |r| Show InChI InChI=1S/C25H30N4O8/c1-4-18-25(35)36-14(3)19(29-23(33)20-17(30)8-6-10-27-20)22(32)28-16(11-15-7-5-9-26-12-15)21(31)13(2)24(34)37-18/h5-10,12-14,16,18-19,21,30-31H,4,11H2,1-3H3,(H,28,32)(H,29,33)/t13-,14-,16+,18-,19+,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.27E+5	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate				J Med Chem 63: 1105-1131 (2020) Article DOI: 10.1021/acs.jmedchem.9b01457 BindingDB Entry DOI: 10.7270/Q2BR8WJ8
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50520248 (CHEMBL4557187) Show SMILES C[C@H]1OC(=O)[C@H](NC(=O)[C@@H](C)[C@@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O)C1CCCCC1 |r| Show InChI InChI=1S/C29H37N5O7/c1-16-25(36)20(14-18-8-6-12-30-15-18)32-27(38)22(33-28(39)24-21(35)11-7-13-31-24)17(2)41-29(40)23(34-26(16)37)19-9-4-3-5-10-19/h6-8,11-13,15-17,19-20,22-23,25,35-36H,3-5,9-10,14H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t16-,17+,20-,22-,23+,25+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.91E+5	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich Curated by ChEMBL					Assay Description Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate				J Med Chem 63: 1105-1131 (2020) Article DOI: 10.1021/acs.jmedchem.9b01457 BindingDB Entry DOI: 10.7270/Q2BR8WJ8
					More data for this Ligand-Target Pair