Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'roser' and Initial = 'sa'   

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
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18784 (5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50064020 (6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamin...) Show SMILES CCc1nc(N)nc(N)c1-c1cccc(OC)c1 Show InChI InChI=1S/C13H16N4O/c1-3-10-11(12(14)17-13(15)16-10)8-5-4-6-9(7-8)18-2/h4-7H,3H2,1-2H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18784 (5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18792 (1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6| Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50192451 (CHEMBL213053 | NADP+) Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair				3D Structure (docked)
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50064020 (6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamin...) Show SMILES CCc1nc(N)nc(N)c1-c1cccc(OC)c1 Show InChI InChI=1S/C13H16N4O/c1-3-10-11(12(14)17-13(15)16-10)8-5-4-6-9(7-8)18-2/h4-7H,3H2,1-2H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against mutant Plasmodium falciparum DHFR-TS				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50064020 (6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamin...) Show SMILES CCc1nc(N)nc(N)c1-c1cccc(OC)c1 Show InChI InChI=1S/C13H16N4O/c1-3-10-11(12(14)17-13(15)16-10)8-5-4-6-9(7-8)18-2/h4-7H,3H2,1-2H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50192451 (CHEMBL213053 | NADP+) Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair				3D Structure (docked)
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18792 (1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6| Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18784 (5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against recombinant wild type (WT) Plasmodium falciparum DHFR-TS				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50064020 (6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamin...) Show SMILES CCc1nc(N)nc(N)c1-c1cccc(OC)c1 Show InChI InChI=1S/C13H16N4O/c1-3-10-11(12(14)17-13(15)16-10)8-5-4-6-9(7-8)18-2/h4-7H,3H2,1-2H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against recombinant wild type (WT) Plasmodium falciparum DHFR-TS				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18784 (5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1cccc(Cl)c1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against mutant Plasmodium falciparum DHFR-TS				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50064020 (6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamin...) Show SMILES CCc1nc(N)nc(N)c1-c1cccc(OC)c1 Show InChI InChI=1S/C13H16N4O/c1-3-10-11(12(14)17-13(15)16-10)8-5-4-6-9(7-8)18-2/h4-7H,3H2,1-2H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against mutant Plasmodium falciparum DHFR-TS				J Med Chem 41: 1367-70 (1998) Article DOI: 10.1021/jm970845u BindingDB Entry DOI: 10.7270/Q2ZC83JJ
					More data for this Ligand-Target Pair