Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50003316   

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 (Mus musculus (Mouse))	BDBM50026389 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCNC(N)=O)C(O)=O Show InChI InChI=1S/C20H24N10O4/c1-30(9-11-8-25-16-14(26-11)15(21)28-19(22)29-16)12-4-2-10(3-5-12)17(31)27-13(18(32)33)6-7-24-20(23)34/h2-5,8,13H,6-7,9H2,1H3,(H,27,31)(H,32,33)(H3,23,24,34)(H4,21,22,25,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50026392 (2-[3-(2-Carboxy-2-{4-[(2,4-diamino-pteridin-6-ylme...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CNC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C24H28N10O8/c1-34(10-12-8-27-19-17(29-12)18(25)32-23(26)33-19)13-4-2-11(3-5-13)20(37)30-15(22(40)41)9-28-24(42)31-14(21(38)39)6-7-16(35)36/h2-5,8,14-15H,6-7,9-10H2,1H3,(H,30,37)(H,35,36)(H,38,39)(H,40,41)(H2,28,31,42)(H4,25,26,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00471	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50026399 (3-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CNC(=O)c1ccc(Cl)cc1)C(O)=O Show InChI InChI=1S/C25H24ClN9O4/c1-35(12-16-10-29-21-19(31-16)20(27)33-25(28)34-21)17-8-4-14(5-9-17)23(37)32-18(24(38)39)11-30-22(36)13-2-6-15(26)7-3-13/h2-10,18H,11-12H2,1H3,(H,30,36)(H,32,37)(H,38,39)(H4,27,28,29,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00498	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50026391 (5-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCNC(=O)c1ccc(Cl)cc1)C(O)=O Show InChI InChI=1S/C27H28ClN9O4/c1-37(14-18-13-32-23-21(33-18)22(29)35-27(30)36-23)19-10-6-16(7-11-19)25(39)34-20(26(40)41)3-2-12-31-24(38)15-4-8-17(28)9-5-15/h4-11,13,20H,2-3,12,14H2,1H3,(H,31,38)(H,34,39)(H,40,41)(H4,29,30,32,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00531	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	0.00581	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Mus musculus (Mouse))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50026402 (4-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCNC(=O)c1ccc(Cl)cc1)C(O)=O Show InChI InChI=1S/C26H26ClN9O4/c1-36(13-17-12-31-22-20(32-17)21(28)34-26(29)35-22)18-8-4-15(5-9-18)24(38)33-19(25(39)40)10-11-30-23(37)14-2-6-16(27)7-3-14/h2-9,12,19H,10-11,13H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H4,28,29,31,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00642	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50026401 (2--[3-(2-Carboxy-2-{4-[(2,4-diamino-pteridin-6-ylm...) Show SMILES CCOC(=O)C(CNC(=O)N(CCCl)N=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C23H28ClN11O5/c1-3-40-21(37)16(11-28-23(38)35(33-39)9-8-24)30-20(36)13-4-6-15(7-5-13)34(2)12-14-10-27-19-17(29-14)18(25)31-22(26)32-19/h4-7,10,16H,3,8-9,11-12H2,1-2H3,(H,28,38)(H,30,36)(H4,25,26,27,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50026390 (2--[3-(2-Carboxy-2-{4-[(2,4-diamino-pteridin-6-ylm...) Show SMILES CCOC(=O)C(CNC(=O)N(C)N=O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1 Show InChI InChI=1S/C22H27N11O5/c1-4-38-20(35)15(10-26-22(36)33(3)31-37)28-19(34)12-5-7-14(8-6-12)32(2)11-13-9-25-18-16(27-13)17(23)29-21(24)30-18/h5-9,15H,4,10-11H2,1-3H3,(H,26,36)(H,28,34)(H4,23,24,25,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50026398 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...) Show SMILES CNC(=O)NCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O Show InChI InChI=1S/C20H24N10O4/c1-23-20(34)25-8-13(18(32)33)27-17(31)10-3-5-12(6-4-10)30(2)9-11-7-24-16-14(26-11)15(21)28-19(22)29-16/h3-7,13H,8-9H2,1-2H3,(H,27,31)(H,32,33)(H2,23,25,34)(H4,21,22,24,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50026394 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CNC(N)=O)C(O)=O Show InChI InChI=1S/C19H22N10O4/c1-29(8-10-6-23-15-13(25-10)14(20)27-18(21)28-15)11-4-2-9(3-5-11)16(30)26-12(17(31)32)7-24-19(22)33/h2-6,12H,7-8H2,1H3,(H,26,30)(H,31,32)(H3,22,24,33)(H4,20,21,23,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice				J Med Chem 28: 1016-25 (1985) BindingDB Entry DOI: 10.7270/Q2BP01TS
					More data for this Ligand-Target Pair