Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50004969   

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 (Homo sapiens (Human))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against CCRF-CEM leukemic cell DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Lactobacillus casei)	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description inhibitory concentration of the compound against Lactobacillus casei DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against recombinant human DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50030819 ((S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)...) Show SMILES Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H21N5O6/c21-16-15-12(9-31-18(15)25-20(22)24-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(29)30)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,29,30)(H4,21,22,24,25)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against Lactobacillus casei DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50030819 ((S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)...) Show SMILES Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H21N5O6/c21-16-15-12(9-31-18(15)25-20(22)24-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(29)30)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,29,30)(H4,21,22,24,25)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against Lactobacillus casei DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50030820 ((S)-2-(4-((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)me...) Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against recombinant human DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50030820 ((S)-2-(4-((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)me...) Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)/t12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description inhibitory concentration of the compound against Lactobacillus casei DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50030819 ((S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)...) Show SMILES Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H21N5O6/c21-16-15-12(9-31-18(15)25-20(22)24-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(29)30)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,29,30)(H4,21,22,24,25)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against recombinant human DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50030818 ((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...) Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against CCRF-CEM leukemic cell DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB PubMed	n/a	n/a	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against recombinant human TS (Thymidylate synthase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50030820 ((S)-2-(4-((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)me...) Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against Lactobacillus casei TS (Thymidylate synthase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50030818 ((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...) Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against Lactobacillus casei TS (Thymidylate synthase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50030819 ((S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)...) Show SMILES Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H21N5O6/c21-16-15-12(9-31-18(15)25-20(22)24-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(29)30)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,29,30)(H4,21,22,24,25)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against Lactobacillus casei TS (Thymidylate synthase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50030818 ((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...) Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against recombinant human DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50030820 ((S)-2-(4-((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)me...) Show SMILES Nc1nc(N)c2c(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C19H20N6O6/c20-15-14-10(8-31-17(14)25-19(21)24-15)7-22-11-3-1-9(2-4-11)16(28)23-12(18(29)30)5-6-13(26)27/h1-4,8,12,22H,5-7H2,(H,23,28)(H,26,27)(H,29,30)(H4,20,21,24,25)/t12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against Lactobacillus casei TS (Thymidylate synthase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Thymidylate synthase (Lactobacillus casei)	BDBM50030818 ((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...) Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against Lactobacillus casei TS (Thymidylate synthase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50030818 ((S)-2-(4-{[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylm...) Show SMILES Nc1nc(N)c2c(CNCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description inhibitory concentration of the compound against Lactobacillus casei DHFR(Dihydro folate reductase).				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50030819 ((S)-2-(4-(2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)...) Show SMILES Nc1nc(N)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1 Show InChI InChI=1S/C20H21N5O6/c21-16-15-12(9-31-18(15)25-20(22)24-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(29)30)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,29,30)(H4,21,22,24,25)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against recombinant human TS (Thymidylate synthase)				J Med Chem 38: 3798-805 (1995) BindingDB Entry DOI: 10.7270/Q2FQ9VN5
					More data for this Ligand-Target Pair