Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50035744   

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))	BDBM50023721 (5-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...) Show SMILES Nc1nc(N)c2nc(CN(C=O)c3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccc(Cl)cc3)C(O)=O)cnc2n1 Show InChI InChI=1S/C27H26ClN9O5/c28-17-7-3-15(4-8-17)24(39)31-11-1-2-20(26(41)42)34-25(40)16-5-9-19(10-6-16)37(14-38)13-18-12-32-23-21(33-18)22(29)35-27(30)36-23/h3-10,12,14,20H,1-2,11,13H2,(H,31,39)(H,34,40)(H,41,42)(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	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					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	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023713 (5-Benzoylamino-2-{4-[(2,4-diamino-pteridin-6-ylmet...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3)C(O)=O)cnc2n1 Show InChI InChI=1S/C26H27N9O4/c27-21-20-22(35-26(28)34-21)31-14-18(32-20)13-30-17-10-8-16(9-11-17)24(37)33-19(25(38)39)7-4-12-29-23(36)15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19,30H,4,7,12-13H2,(H,29,36)(H,33,37)(H,38,39)(H4,27,28,31,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023718 (5-Acetylamino-2-{4-[(2,4-diamino-pteridin-6-ylmeth...) Show SMILES CC(=O)NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O Show InChI InChI=1S/C21H25N9O4/c1-11(31)24-8-2-3-15(20(33)34)28-19(32)12-4-6-13(7-5-12)25-9-14-10-26-18-16(27-14)17(22)29-21(23)30-18/h4-7,10,15,25H,2-3,8-9H2,1H3,(H,24,31)(H,28,32)(H,33,34)(H4,22,23,26,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023722 (5-(4-Chloro-benzoylamino)-2-{4-[(2,4-diamino-pteri...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccc(Cl)cc3)C(O)=O)cnc2n1 Show InChI InChI=1S/C26H26ClN9O4/c27-16-7-3-14(4-8-16)23(37)30-11-1-2-19(25(39)40)34-24(38)15-5-9-17(10-6-15)31-12-18-13-32-22-20(33-18)21(28)35-26(29)36-22/h3-10,13,19,31H,1-2,11-12H2,(H,30,37)(H,34,38)(H,39,40)(H4,28,29,32,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023720 (5-(3-Carboxy-propionylamino)-2-{4-[(2,4-diamino-pt...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C23H27N9O6/c24-19-18-20(32-23(25)31-19)28-11-14(29-18)10-27-13-5-3-12(4-6-13)21(36)30-15(22(37)38)2-1-9-26-16(33)7-8-17(34)35/h3-6,11,15,27H,1-2,7-10H2,(H,26,33)(H,30,36)(H,34,35)(H,37,38)(H4,24,25,28,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023712 (5-Benzoylamino-2-{4-[(2,4-diamino-pteridin-6-ylmet...) Show SMILES Nc1nc(N)c2nc(CN(C=O)c3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3)C(O)=O)cnc2n1 Show InChI InChI=1S/C27H27N9O5/c28-22-21-23(35-27(29)34-22)31-13-18(32-21)14-36(15-37)19-10-8-17(9-11-19)25(39)33-20(26(40)41)7-4-12-30-24(38)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15,20H,4,7,12,14H2,(H,30,38)(H,33,39)(H,40,41)(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	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50367055 (4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r| Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023717 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-ben...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccc(Cl)c(Cl)c3)C(O)=O)cnc2n1 Show InChI InChI=1S/C26H25Cl2N9O4/c27-17-8-5-14(10-18(17)28)23(38)31-9-1-2-19(25(40)41)35-24(39)13-3-6-15(7-4-13)32-11-16-12-33-22-20(34-16)21(29)36-26(30)37-22/h3-8,10,12,19,32H,1-2,9,11H2,(H,31,38)(H,35,39)(H,40,41)(H4,29,30,33,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50011320 (CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023716 (5-Acetylamino-2-{4-[(2,4-diamino-pteridin-6-ylmeth...) Show SMILES CC(=O)NCCCC(NC(=O)c1ccc(cc1)N(Cc1cnc2nc(N)nc(N)c2n1)C=O)C(O)=O Show InChI InChI=1S/C22H25N9O5/c1-12(33)25-8-2-3-16(21(35)36)28-20(34)13-4-6-15(7-5-13)31(11-32)10-14-9-26-19-17(27-14)18(23)29-22(24)30-19/h4-7,9,11,16H,2-3,8,10H2,1H3,(H,25,33)(H,28,34)(H,35,36)(H4,23,24,26,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50023714 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-formyl-ami...) Show SMILES Nc1nc(N)c2nc(CN(C=O)c3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccc(Cl)c(Cl)c3)C(O)=O)cnc2n1 Show InChI InChI=1S/C27H25Cl2N9O5/c28-18-8-5-15(10-19(18)29)24(40)32-9-1-2-20(26(42)43)35-25(41)14-3-6-17(7-4-14)38(13-39)12-16-11-33-23-21(34-16)22(30)36-27(31)37-23/h3-8,10-11,13,20H,1-2,9,12H2,(H,32,40)(H,35,41)(H,42,43)(H4,30,31,33,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50011885 (5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...) Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells				J Med Chem 31: 1332-7 (1988) BindingDB Entry DOI: 10.7270/Q2697454
					More data for this Ligand-Target Pair