Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 2203   

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 (Escherichia coli)	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 Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM18049 (3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...) Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM18067 (3-({[(3-{[(carbamimidamidomethanimidoyl)sulfanyl]m...) Show SMILES NC(=N)NC(=N)SCc1cccc(CSC(=N)NC(N)=N)c1 Show InChI InChI=1S/C12H18N8S2/c13-9(14)19-11(17)21-5-7-2-1-3-8(4-7)6-22-12(18)20-10(15)16/h1-4H,5-6H2,(H5,13,14,17,19)(H5,15,16,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18055 (3-({[(4-methoxyphenyl)methyl]sulfanyl}methanimidoy...) Show SMILES COc1ccc(CSC(=N)NC(N)=N)cc1 Show InChI InChI=1S/C10H14N4OS/c1-15-8-4-2-7(3-5-8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18056 (3-({[(3,4-dichlorophenyl)methyl]sulfanyl}methanimi...) Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C9H10Cl2N4S/c10-6-2-1-5(3-7(6)11)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18051 (3-({[(3-methoxyphenyl)methyl]sulfanyl}methanimidoy...) Show SMILES COc1cccc(CSC(=N)NC(N)=N)c1 Show InChI InChI=1S/C10H14N4OS/c1-15-8-4-2-3-7(5-8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18052 (3-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)me...) Show SMILES NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Escherichia coli)	BDBM18064 (3-[({[3,5-bis(trifluoromethyl)phenyl]methyl}sulfan...) Show SMILES NC(=N)NC(=N)SCc1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C11H10F6N4S/c12-10(13,14)6-1-5(2-7(3-6)11(15,16)17)4-22-9(20)21-8(18)19/h1-3H,4H2,(H5,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18057 (3-({[(4-methylphenyl)methyl]sulfanyl}methanimidoyl...) Show SMILES Cc1ccc(CSC(=N)NC(N)=N)cc1 Show InChI InChI=1S/C10H14N4S/c1-7-2-4-8(5-3-7)6-15-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18058 (3-[({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)me...) Show SMILES NC(=N)NC(=N)SCc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-6(2-4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18059 (3-({[(4-chlorophenyl)methyl]sulfanyl}methanimidoyl...) Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)cc1 Show InChI InChI=1S/C9H11ClN4S/c10-7-3-1-6(2-4-7)5-15-9(13)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.42E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18062 (3-({[(2-hydroxy-5-nitrophenyl)methyl]sulfanyl}meth...) Show SMILES NC(=N)NC(=N)SCc1cc(ccc1O)[N+]([O-])=O Show InChI InChI=1S/C9H11N5O3S/c10-8(11)13-9(12)18-4-5-3-6(14(16)17)1-2-7(5)15/h1-3,15H,4H2,(H5,10,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.51E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18053 (3-({[(3-nitrophenyl)methyl]sulfanyl}methanimidoyl)...) Show SMILES NC(=N)NC(=N)SCc1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.89E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18065 (3-({[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}methanim...) Show SMILES NC(=N)NC(=N)SC\C=C\c1ccccc1 Show InChI InChI=1S/C11H14N4S/c12-10(13)15-11(14)16-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H5,12,13,14,15)/b7-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.98E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18060 (3-({[(4-fluorophenyl)methyl]sulfanyl}methanimidoyl...) Show SMILES NC(=N)NC(=N)SCc1ccc(F)cc1 Show InChI InChI=1S/C9H11FN4S/c10-7-3-1-6(2-4-7)5-15-9(13)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.49E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18054 (3-[(benzylsulfanyl)methanimidoyl]guanidine | amidi...) Show SMILES NC(=N)NC(=N)SCc1ccccc1 Show InChI InChI=1S/C9H12N4S/c10-8(11)13-9(12)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,10,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.46E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18066 (3-({[(6-chloropyridin-3-yl)methyl]sulfanyl}methani...) Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)nc1 Show InChI InChI=1S/C8H10ClN5S/c9-6-2-1-5(3-13-6)4-15-8(12)14-7(10)11/h1-3H,4H2,(H5,10,11,12,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.47E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18061 (3-({[(4-nitrophenyl)methyl]sulfanyl}methanimidoyl)...) Show SMILES NC(=N)NC(=N)SCc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.51E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18063 (3-[({[2-(trifluoromethyl)phenyl]methyl}sulfanyl)me...) Show SMILES NC(=N)NC(=N)SCc1ccccc1C(F)(F)F Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-4-2-1-3-6(7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.06E+4	n/a	n/a	n/a	n/a	7.0	30
University of Prince Edward Island					Assay Description The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...				J Med Chem 49: 6977-86 (2006) Article DOI: 10.1021/jm060570v BindingDB Entry DOI: 10.7270/Q2T43RCM
					More data for this Ligand-Target Pair