Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Pteridine Reductase 1 (PTR1)'   

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
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31801 (2-aminobenzimidazole deriv., 12) Show SMILES Nc1nc2cccc(-c3ccccc3)c2n1Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C20H15Cl2N3/c21-16-10-9-13(11-17(16)22)12-25-19-15(14-5-2-1-3-6-14)7-4-8-18(19)24-20(25)23/h1-11H,12H2,(H2,23,24)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	7	-46.2	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31800 (2-aminobenzimidazole deriv., 11) Show SMILES CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12 Show InChI InChI=1S/C17H17Cl2N3O/c1-2-8-23-15-5-3-4-14-16(15)22(17(20)21-14)10-11-6-7-12(18)13(19)9-11/h3-7,9H,2,8,10H2,1H3,(H2,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	47	-41.5	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (docked)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31798 (2-aminobenzimidazole deriv., 9) Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H11Cl2N3/c15-10-6-5-9(7-11(10)16)8-19-13-4-2-1-3-12(13)18-14(19)17/h1-7H,8H2,(H2,17,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	400	-36.3	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31799 (2-aminobenzimidazole deriv., 10) Show SMILES Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H10Cl3N3/c15-9-5-4-8(6-11(9)17)7-20-13-10(16)2-1-3-12(13)19-14(20)18/h1-6H,7H2,(H2,18,19)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	510	-35.7	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (docked)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31795 (2-aminobenzimidazole deriv., 6) Show SMILES Cc1cccc(c1)-c1ccc2nc(N)[nH]c2c1 Show InChI InChI=1S/C14H13N3/c1-9-3-2-4-10(7-9)11-5-6-12-13(8-11)17-14(15)16-12/h2-8H,1H3,(H3,15,16,17)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.80E+3	-28.4	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31794 (2-aminobenzimidazole deriv., 4 | 5-Chloro-1H-benzo...) Show SMILES Nc1nc2ccc(Cl)cc2[nH]1 Show InChI InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.06E+4	-28.2	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31791 (2-aminobenzothiazole deriv., 2) Show SMILES COC(=O)c1ccc2nc(N)sc2c1 Show InChI InChI=1S/C9H8N2O2S/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.11E+4	-26.5	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31797 (2-aminobenzimidazole deriv., 8) Show SMILES Nc1nc2ccccc2n1CCc1ccccc1 Show InChI InChI=1S/C15H15N3/c16-15-17-13-8-4-5-9-14(13)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	2.39E+4	-26.2	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (docked)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31793 (2-aminobenzothiazole deriv., 3) Show SMILES Nc1nc2ccc(cc2s1)C(=O)N1CCCCC1 Show InChI InChI=1S/C13H15N3OS/c14-13-15-10-5-4-9(8-11(10)18-13)12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	1.41E+5	-21.8	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31796 (2-aminobenzimidazole deriv., 7) Show SMILES CCn1c(N)nc2ccccc12 Show InChI InChI=1S/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>2.00E+5	>-21.0	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (docked)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM7960 (1H-1,3-benzodiazol-2-amine | 2-Aminobenzimidazole ...) Show SMILES Nc1nc2ccccc2[nH]1 Show InChI InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	2.88E+5	-20.1	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (crystal)