Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50008893   

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
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078309 (4-(3,3-Diphenyl-propylamino)-cinnoline-3-carbonitr...) Show SMILES N#Cc1nnc2ccccc2c1NCCC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,20H,15-16H2,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078298 (2-Cyano-2-cyclopropyl-N-[(1R,2S)-2-(2,5-difluoro-p...) Show SMILES C[C@@H](NC(=O)C(C#N)C1CC1)[C@@H](Oc1cc(F)ccc1F)c1ccccc1 Show InChI InChI=1S/C21H20F2N2O2/c1-13(25-21(26)17(12-24)14-7-8-14)20(15-5-3-2-4-6-15)27-19-11-16(22)9-10-18(19)23/h2-6,9-11,13-14,17,20H,7-8H2,1H3,(H,25,26)/t13-,17?,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078312 (2,2-Dichloro-1-ethyl-3-methyl-cyclopropanecarboxyl...) Show SMILES CCC1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1 Show InChI InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10?,14?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078286 ((S)-2-Cyano-N-[(R)-2-(2,5-difluoro-phenoxy)-1-meth...) Show SMILES C[C@H](COc1cc(F)ccc1F)NC(=O)[C@H](C#N)C(C)(C)C Show InChI InChI=1S/C16H20F2N2O2/c1-10(20-15(21)12(8-19)16(2,3)4)9-22-14-7-11(17)5-6-13(14)18/h5-7,10,12H,9H2,1-4H3,(H,20,21)/t10-,12+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078303 (2-Cyano-N-[(1R,2S)-2-(2,5-difluoro-phenoxy)-1-meth...) Show SMILES CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1F)c1ccccc1 Show InChI InChI=1S/C20H20F2N2O2/c1-3-14(12-23)20(25)24-13(2)19(15-7-5-4-6-8-15)26-18-11-16(21)9-10-17(18)22/h4-11,13-14,19H,3H2,1-2H3,(H,24,25)/t13-,14?,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078301 (2-Cyano-N-[(1R,2S)-2-(2-cyano-5-fluoro-phenoxy)-1-...) Show SMILES CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1 Show InChI InChI=1S/C21H20FN3O2/c1-3-15(12-23)21(26)25-14(2)20(16-7-5-4-6-8-16)27-19-11-18(22)10-9-17(19)13-24/h4-11,14-15,20H,3H2,1-2H3,(H,25,26)/t14-,15?,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078302 (CHEMBL417897 | N-[(1R,2S)-2-(5-Chloro-2-cyano-phen...) Show SMILES CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 Show InChI InChI=1S/C21H20ClN3O2/c1-3-15(12-23)21(26)25-14(2)20(16-7-5-4-6-8-16)27-19-11-18(22)10-9-17(19)13-24/h4-11,14-15,20H,3H2,1-2H3,(H,25,26)/t14-,15?,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078304 ((6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHE...) Show SMILES C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB PubMed	0.0320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078297 (2-Cyano-N-[(1R,2S)-2-(2-cyano-5-fluoro-phenoxy)-1-...) Show SMILES CC(C)C(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1 Show InChI InChI=1S/C22H22FN3O2/c1-14(2)19(13-25)22(27)26-15(3)21(16-7-5-4-6-8-16)28-20-11-18(23)10-9-17(20)12-24/h4-11,14-15,19,21H,1-3H3,(H,26,27)/t15-,19?,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078310 (CHEMBL289791 | N-[(1R,2S)-2-(5-Bromo-2-cyano-pheno...) Show SMILES CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1 Show InChI InChI=1S/C21H20BrN3O2/c1-3-15(12-23)21(26)25-14(2)20(16-7-5-4-6-8-16)27-19-11-18(22)10-9-17(19)13-24/h4-11,14-15,20H,3H2,1-2H3,(H,25,26)/t14-,15?,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078306 (2-Cyano-N-[(1R,2S)-2-(2-cyano-phenoxy)-1-methyl-2-...) Show SMILES CC(C)C(C#N)C(=O)N[C@H](C)[C@@H](Oc1ccccc1C#N)c1ccccc1 Show InChI InChI=1S/C22H23N3O2/c1-15(2)19(14-24)22(26)25-16(3)21(17-9-5-4-6-10-17)27-20-12-8-7-11-18(20)13-23/h4-12,15-16,19,21H,1-3H3,(H,25,26)/t16-,19?,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078281 (2-Cyano-N-[(R)-2-(2,5-difluoro-phenoxy)-1-methyl-e...) Show SMILES C[C@H](COc1cc(F)ccc1F)NC(=O)C(C#N)C(C)(C)C Show InChI InChI=1S/C16H20F2N2O2/c1-10(20-15(21)12(8-19)16(2,3)4)9-22-14-7-11(17)5-6-13(14)18/h5-7,10,12H,9H2,1-4H3,(H,20,21)/t10-,12?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078284 (CHEMBL38912 | N-[(R)-1-(4-Bromo-phenyl)-ethyl]-5-f...) Show SMILES C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1 Show InChI InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB PubMed	0.0470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078311 (2-Cyano-N-[(1R,2S)-2-(2-cyano-phenoxy)-1-methyl-2-...) Show SMILES CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1ccccc1C#N)c1ccccc1 Show InChI InChI=1S/C21H21N3O2/c1-3-16(13-22)21(25)24-15(2)20(17-9-5-4-6-10-17)26-19-12-8-7-11-18(19)14-23/h4-12,15-16,20H,3H2,1-2H3,(H,24,25)/t15-,16?,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078300 (2-Cyano-N-[(1R,2S)-2-(2,5-difluoro-phenoxy)-1-meth...) Show SMILES CC(C)C(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1F)c1ccccc1 Show InChI InChI=1S/C21H22F2N2O2/c1-13(2)17(12-24)21(26)25-14(3)20(15-7-5-4-6-8-15)27-19-11-16(22)9-10-18(19)23/h4-11,13-14,17,20H,1-3H3,(H,25,26)/t14-,17?,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0760	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078307 (2-Cyano-N-[(1R,2S)-2-(2-cyano-phenoxy)-1-methyl-2-...) Show SMILES C[C@@H](NC(=O)C(C#N)C(C)(C)C)[C@@H](Oc1ccccc1C#N)c1ccccc1 Show InChI InChI=1S/C23H25N3O2/c1-16(26-22(27)19(15-25)23(2,3)4)21(17-10-6-5-7-11-17)28-20-13-9-8-12-18(20)14-24/h5-13,16,19,21H,1-4H3,(H,26,27)/t16-,19?,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078308 (2-Cyano-N-[(R)-2-(2,5-difluoro-phenoxy)-1-methyl-e...) Show SMILES CC(C)C(C#N)C(=O)N[C@H](C)COc1cc(F)ccc1F Show InChI InChI=1S/C15H18F2N2O2/c1-9(2)12(7-18)15(20)19-10(3)8-21-14-6-11(16)4-5-13(14)17/h4-6,9-10,12H,8H2,1-3H3,(H,19,20)/t10-,12?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078305 (2-Cyano-2-cyclopropyl-N-[(R)-2-(2,5-difluoro-pheno...) Show SMILES C[C@H](COc1cc(F)ccc1F)NC(=O)C(C#N)C1CC1 Show InChI InChI=1S/C15H16F2N2O2/c1-9(19-15(20)12(7-18)10-2-3-10)8-21-14-6-11(16)4-5-13(14)17/h4-6,9-10,12H,2-3,8H2,1H3,(H,19,20)/t9-,12?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair
Scytalone dehydratase (Magnaporthe grisea)	BDBM50078299 (2-Cyano-N-[(R)-2-(2,5-difluoro-phenoxy)-1-methyl-e...) Show SMILES CCC(C#N)C(=O)N[C@H](C)COc1cc(F)ccc1F Show InChI InChI=1S/C14H16F2N2O2/c1-3-10(7-17)14(19)18-9(2)8-20-13-6-11(15)4-5-12(13)16/h4-6,9-10H,3,8H2,1-2H3,(H,18,19)/t9-,10?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stine-Haskell Research Center Curated by ChEMBL					Assay Description Inhibition of scytalone dehydratase purified from Magnaporthe grisea				Bioorg Med Chem Lett 9: 1613-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TN4
					More data for this Ligand-Target Pair