Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 6267   

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 reductase ENR (Toxoplasma gondii)	BDBM50174768 (5‐chloro‐2‐(2‐chloro‐...) Show SMILES Oc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1 Show InChI InChI=1S/C12H8Cl2O3/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(15)6-9(11)14/h1-6,15-16H	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM25407 (2‐(2,4‐dichlorophenoxy)‐5‐...) Show SMILES CCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 Show InChI InChI=1S/C14H12Cl2O2/c1-2-9-3-5-14(12(17)7-9)18-13-6-4-10(15)8-11(13)16/h3-8,17H,2H2,1H3	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM50174760 (2‐[4‐(benzylamino)‐2‐chlor...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(NCc2ccccc2)cc1Cl Show InChI InChI=1S/C19H15Cl2NO2/c20-14-6-8-19(17(23)10-14)24-18-9-7-15(11-16(18)21)22-12-13-4-2-1-3-5-13/h1-11,22-23H,12H2	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM50174774 (2‐({[3‐chloro‐4‐(4‐c...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(NCc2ccccc2C#N)cc1Cl Show InChI InChI=1S/C20H14Cl2N2O2/c21-15-5-7-20(18(25)9-15)26-19-8-6-16(10-17(19)22)24-12-14-4-2-1-3-13(14)11-23/h1-10,24-25H,12H2	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM119865 (6‐chloro‐3‐(2,4‐dichloroph...) Show SMILES Oc1c(Oc2ccc(Cl)cc2Cl)ccc(Cl)c1C#N Show InChI InChI=1S/C13H6Cl3NO2/c14-7-1-3-11(10(16)5-7)19-12-4-2-9(15)8(6-17)13(12)18/h1-5,18H	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM50435717 (CHEMBL2392450 | N‐{[4‐(2,4‐dichl...) Show SMILES Cc1cc(no1)C(=O)NCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 Show InChI InChI=1S/C18H14Cl2N2O4/c1-10-6-14(22-26-10)18(24)21-9-11-2-4-17(15(23)7-11)25-16-5-3-12(19)8-13(16)20/h2-8,23H,9H2,1H3,(H,21,24)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM119866 (3‐chloro‐6‐(2,4‐dichloroph...) Show SMILES OCc1c(O)c(Oc2ccc(Cl)cc2Cl)ccc1Cl Show InChI InChI=1S/C13H9Cl3O3/c14-7-1-3-11(10(16)5-7)19-12-4-2-9(15)8(6-17)13(12)18/h1-5,17-18H,6H2	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM25403 (4‐(2,4‐dichlorophenoxy)‐3‐...) Show SMILES Oc1cc(ccc1Oc1ccc(Cl)cc1Cl)C#N Show InChI InChI=1S/C13H7Cl2NO2/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6,17H	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM119867 (5‐chloro‐2‐[2‐chloro‐...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cn2ccnn2)cc1Cl Show InChI InChI=1S/C15H11Cl2N3O2/c16-11-2-4-15(13(21)8-11)22-14-3-1-10(7-12(14)17)9-20-6-5-18-19-20/h1-8,21H,9H2	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM50431922 (5‐chloro‐2‐[2‐chloro‐...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C13H7Cl2F3O2/c14-8-2-4-12(10(19)6-8)20-11-3-1-7(5-9(11)15)13(16,17)18/h1-6,19H	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM119869 (5‐chloro‐2‐{2‐chloro‐...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(CNc2ccccc2)cc1Cl Show InChI InChI=1S/C19H15Cl2NO2/c20-14-7-9-19(17(23)11-14)24-18-8-6-13(10-16(18)21)12-22-15-4-2-1-3-5-15/h1-11,22-23H,12H2	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM119870 (N‐{[3‐chloro‐4‐(4‐ch...) Show SMILES Cc1cc(CC(=O)NCc2ccc(Oc3ccc(Cl)cc3O)c(Cl)c2)on1 Show InChI InChI=1S/C19H16Cl2N2O4/c1-11-6-14(27-23-11)9-19(25)22-10-12-2-4-17(15(21)7-12)26-18-5-3-13(20)8-16(18)24/h2-8,24H,9-10H2,1H3,(H,22,25)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM50431923 (5‐chloro‐2‐(naphthalen‐2&#...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc2ccccc2c1 Show InChI InChI=1S/C16H11ClO2/c17-13-6-8-16(15(18)10-13)19-14-7-5-11-3-1-2-4-12(11)9-14/h1-10,18H	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM119868 (2‐{4‐[(4‐butyl‐1,2,3‐...) Show SMILES CCCCc1cn(Cc2ccc(Oc3ccc(Cl)cc3O)c(Cl)c2)nn1 Show InChI InChI=1S/C19H19Cl2N3O2/c1-2-3-4-15-12-24(23-22-15)11-13-5-7-18(16(21)9-13)26-19-8-6-14(20)10-17(19)25/h5-10,12,25H,2-4,11H2,1H3	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM50431920 (5‐(4‐chloro‐2‐hydroxypheno...) Show SMILES Cc1cc(NC(=O)c2ccc(Oc3ccc(Cl)cc3O)o2)no1 Show InChI InChI=1S/C15H11ClN2O5/c1-8-6-13(18-23-8)17-15(20)12-4-5-14(22-12)21-11-3-2-9(16)7-10(11)19/h2-7,19H,1H3,(H,17,18,20)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair
Enoyl-acyl carrier reductase ENR (Toxoplasma gondii)	BDBM119871 (N‐{[3‐chloro‐4‐(4‐ch...) Show SMILES Cc1cc(no1)C(=O)NCc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1 Show InChI InChI=1S/C18H14Cl2N2O4/c1-10-6-14(22-26-10)18(24)21-9-11-2-4-16(13(20)7-11)25-17-5-3-12(19)8-15(17)23/h2-8,23H,9H2,1H3,(H,21,24)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	7.5	n/a
Johns Hopkins Bloomberg School of Public Health					Assay Description The reaction mixture (100 µL) contained 100 µM crotonyl-CoA, 1 µL DMSO (or compounds dissolved in DMSO), 5 nM TgENR, 100 mM sodium/pot...				Biochemistry 52: 9155-66 (2013) Article DOI: 10.1021/bi400945y BindingDB Entry DOI: 10.7270/Q2PV6J27
					More data for this Ligand-Target Pair