Compile Data Set for Download or QSAR

Found 49 hits Enz. Inhib. hit(s) with all data for entry = 50036866   

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	6	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Escherichia coli Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					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	13.8	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Pneumocystis carinii DHFR (Dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					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	14.5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated human Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50369647 (CHEMBL608610) Show SMILES Cc1cn(C2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9?/m1/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	20	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Escherichia coli Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
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	22	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Toxoplasma gondii DHFR (dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092651 ((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...) Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
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	44	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB 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 against isolated Escherichia coli Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50091145 ((S)-2-(4-(((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)m...) Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	MMDB PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against human dihydrofolate reductase (DHFR)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50092652 (2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...) Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50369647 (CHEMBL608610) Show SMILES Cc1cn(C2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9?/m1/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	350	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Rattus norvegicus)	BDBM18771 ((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated rat thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					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 against human dihydrofolate reductase (DHFR),				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092651 ((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...) Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated human Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Rattus norvegicus)	BDBM18795 ((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated rat thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM18795 ((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB 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 against isolated Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50092651 ((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...) Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem 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 against isolated Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092651 ((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...) Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Toxoplasma gondii DHFR (dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092651 ((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...) Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Pneumocystis carinii DHFR (Dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Toxoplasma gondii DHFR (dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092651 ((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...) Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Escherichia coli Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Rattus norvegicus)	BDBM50092651 ((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...) Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated rat thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50092651 ((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...) Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Escherichia coli Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50369647 (CHEMBL608610) Show SMILES Cc1cn(C2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9?/m1/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	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Toxoplasma gondii DHFR (dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated human Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18795 ((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50092651 ((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...) Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18795 ((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...) Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Escherichia coli Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50369647 (CHEMBL608610) Show SMILES Cc1cn(C2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9?/m1/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	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Pneumocystis carinii DHFR (Dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Rattus norvegicus)	BDBM50092652 (2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...) Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated rat thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50092652 (2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...) Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Escherichia coli Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50092652 (2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...) Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092652 (2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...) Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Toxoplasma gondii DHFR (dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092652 (2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...) Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated human Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092652 (2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...) Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Escherichia coli Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092652 (2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...) Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Pneumocystis carinii DHFR (Dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50092652 (2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...) Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12 Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Lactobacillus casei Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Rattus norvegicus)	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated rat thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Escherichia coli Thymidylate synthase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase (Homo sapiens (Human))	BDBM50091145 ((S)-2-(4-(((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)m...) Show SMILES CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB 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 against human Thymidylate synthase(TS)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
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 against human TS				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.30E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Pneumocystis carinii DHFR (Dihydrofolate reductase)				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18796 ((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...) Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.30E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated Escherichia coli Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50369647 (CHEMBL608610) Show SMILES Cc1cn(C2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9?/m1/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	3.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibitory concentration against isolated human Dihydrofolate reductase				J Med Chem 43: 3837-51 (2000) BindingDB Entry DOI: 10.7270/Q2S1835M
					More data for this Ligand-Target Pair