Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50041239   

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
Dihydrofolate reductase (Escherichia coli)	BDBM50405038 (CHEMBL33697) Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(cc2Cl)S(F)(=O)=O)c(Cl)c1 |t:3,6| Show InChI InChI=1S/C21H24Cl2FN5O2S/c1-21(2)28-19(25)27-20(26)29(21)15-9-7-13(17(22)11-15)5-3-4-6-14-8-10-16(12-18(14)23)32(24,30)31/h7-12H,3-6H2,1-2H3,(H4,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.02	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291769 (6,6-Dimethyl-1-(3-nonyl-phenyl)-1,6-dihydro-[1,3,5...) Show SMILES CCCCCCCCCc1cccc(c1)N1C(N)=NC(N)=NC1(C)C |c:18,21| Show InChI InChI=1S/C20H33N5/c1-4-5-6-7-8-9-10-12-16-13-11-14-17(15-16)25-19(22)23-18(21)24-20(25,2)3/h11,13-15H,4-10,12H2,1-3H3,(H4,21,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291768 (6,6-Dimethyl-1-(3-phenylselanylmethyl-phenyl)-1,6-...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1 |t:3,6| Show InChI InChI=1S/C18H21N5Se/c1-18(2)22-16(19)21-17(20)23(18)14-8-6-7-13(11-14)12-24-15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H4,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291772 (6,6-Dimethyl-1-[3-(2,4,5-trichloro-phenoxymethyl)-...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1 |t:3,6| Show InChI InChI=1S/C18H18Cl3N5O/c1-18(2)25-16(22)24-17(23)26(18)11-5-3-4-10(6-11)9-27-15-8-13(20)12(19)7-14(15)21/h3-8H,9H2,1-2H3,(H4,22,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291803 (1-(3-Dodecyl-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3...) Show SMILES CCCCCCCCCCCCc1cccc(c1)N1C(N)=NC(N)=NC1(C)C |c:21,24| Show InChI InChI=1S/C23H39N5/c1-4-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(18-19)28-22(25)26-21(24)27-23(28,2)3/h14,16-18H,4-13,15H2,1-3H3,(H4,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50090054 (1-(3-Chloro-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1 |t:3,6| Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-4-7(12)6-8/h3-6H,1-2H3,(H4,13,14,15,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	22.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291765 (1-{3-[(4-Chloro-phenylamino)-methyl]-phenyl}-6,6-d...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(Cl)cc2)c1 |t:3,6| Show InChI InChI=1S/C18H21ClN6/c1-18(2)24-16(20)23-17(21)25(18)15-5-3-4-12(10-15)11-22-14-8-6-13(19)7-9-14/h3-10,22H,11H2,1-2H3,(H4,20,21,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	44.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291792 (4-[3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(cc2)S(N)(=O)=O)c1 |t:3,6| Show InChI InChI=1S/C18H23N7O2S/c1-18(2)24-16(19)23-17(20)25(18)14-5-3-4-12(10-14)11-22-13-6-8-15(9-7-13)28(21,26)27/h3-10,22H,11H2,1-2H3,(H2,21,26,27)(H4,19,20,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	45.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291767 (1-(3-Ethyl-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,5...) Show SMILES CCc1cccc(c1)N1C(N)=NC(N)=NC1(C)C |c:11,14| Show InChI InChI=1S/C13H19N5/c1-4-9-6-5-7-10(8-9)18-12(15)16-11(14)17-13(18,2)3/h5-8H,4H2,1-3H3,(H4,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	60.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291793 (6,6-Dimethyl-1-(3-trifluoromethyl-phenyl)-1,6-dihy...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(c1)C(F)(F)F |t:3,6| Show InChI InChI=1S/C12H14F3N5/c1-11(2)19-9(16)18-10(17)20(11)8-5-3-4-7(6-8)12(13,14)15/h3-6H,1-2H3,(H4,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	77.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291779 (3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(c1)C#N |t:3,6| Show InChI InChI=1S/C12H14N6/c1-12(2)17-10(14)16-11(15)18(12)9-5-3-4-8(6-9)7-13/h3-6H,1-2H3,(H4,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	117	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50090067 (6,6-Dimethyl-1-phenyl-1,6-dihydro-[1,3,5]triazine-...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccccc1 |t:3,6| Show InChI InChI=1S/C11H15N5/c1-11(2)15-9(12)14-10(13)16(11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H4,12,13,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	309	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291796 (1-(3-Methoxy-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3...) Show SMILES COc1cccc(c1)N1C(N)=NC(N)=NC1(C)C |c:11,14| Show InChI InChI=1S/C12H17N5O/c1-12(2)16-10(13)15-11(14)17(12)8-5-4-6-9(7-8)18-3/h4-7H,1-3H3,(H4,13,14,15,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	347	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291775 (3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(O)c1 |t:3,6| Show InChI InChI=1S/C11H15N5O/c1-11(2)15-9(12)14-10(13)16(11)7-4-3-5-8(17)6-7/h3-6,17H,1-2H3,(H4,12,13,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291777 (3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(c1)C(N)=O |t:3,6| Show InChI InChI=1S/C12H16N6O/c1-12(2)17-10(14)16-11(15)18(12)8-5-3-4-7(6-8)9(13)19/h3-6H,1-2H3,(H2,13,19)(H4,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.24E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291777 (3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(c1)C(N)=O |t:3,6| Show InChI InChI=1S/C12H16N6O/c1-12(2)17-10(14)16-11(15)18(12)8-5-3-4-7(6-8)9(13)19/h3-6H,1-2H3,(H2,13,19)(H4,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.24E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50405053 (CHEMBL284553) Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(cc1)C(N)=O |t:3,6| Show InChI InChI=1S/C12H16N6O/c1-12(2)17-10(14)16-11(15)18(12)8-5-3-7(4-6-8)9(13)19/h3-6H,1-2H3,(H2,13,19)(H4,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM50291776 (3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(c1)S(N)(=O)=O |t:3,6| Show InChI InChI=1S/C11H16N6O2S/c1-11(2)16-9(12)15-10(13)17(11)7-4-3-5-8(6-7)20(14,18)19/h3-6H,1-2H3,(H2,14,18,19)(H4,12,13,15,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.08E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase from Pneumocystis carinii.				J Med Chem 38: 967-72 (1995) BindingDB Entry DOI: 10.7270/Q2Z039BN
					More data for this Ligand-Target Pair