Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 3400   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM3436 (6-(2,6-Dibromo-phenyl)-pyrido[2,3-d]pyrimidine-2,7...) Show SMILES Nc1ncc2cc(c(N)nc2n1)-c1c(Br)cccc1Br Show InChI InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32642 (amino-oxazole, 2d) Show SMILES Cc1ccccc1CN(Cc1ccc2OCCOc2c1)C(=O)c1cnc(N)o1 Show InChI InChI=1S/C21H21N3O4/c1-14-4-2-3-5-16(14)13-24(20(25)19-11-23-21(22)28-19)12-15-6-7-17-18(10-15)27-9-8-26-17/h2-7,10-11H,8-9,12-13H2,1H3,(H2,22,23)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (docked)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32641 (amino-oxazole, 2c) Show SMILES Nc1ncc(o1)C(=O)N(Cc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32644 (amino pyrimidine, 3c) Show SMILES Cc1c(ccc2nc(N)nc(N)c12)-c1ccccc1 Show InChI InChI=1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	333	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32647 (amino pyrimidine, 6b) Show SMILES Cc1nc(cn1Cc1c(Cl)cccc1Cl)-c1ccnc(N)n1 Show InChI InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	Purchase DrugBank MMDB PC cid PC sid PDB UniChem	DrugBank MMDB PDB Article PubMed	n/a	n/a	334	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32640 (amino-oxazole, 2b) Show SMILES CCCCN(Cc1ccccc1)C(=O)c1cnc(N)o1 Show InChI InChI=1S/C15H19N3O2/c1-2-3-9-18(11-12-7-5-4-6-8-12)14(19)13-10-17-15(16)20-13/h4-8,10H,2-3,9,11H2,1H3,(H2,16,17)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.29E+3	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (docked)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32649 (amino imidazo-pyridinone, 8) Show SMILES Cc1nc2nc(N)[nH]c2c(O)c1Cc1ccccc1 Show InChI InChI=1S/C14H14N4O/c1-8-10(7-9-5-3-2-4-6-9)12(19)11-13(16-8)18-14(15)17-11/h2-6H,7H2,1H3,(H4,15,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32648 (amino pyrimidine, 7) Show SMILES Nc1nccc(n1)C(=O)c1ccccc1 Show InChI InChI=1S/C11H9N3O/c12-11-13-7-6-9(14-11)10(15)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32646 (amino pyrimidine, 6a) Show SMILES Nc1nc(cs1)-c1ccnc(N)n1 Show InChI InChI=1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem	DrugBank MMDB PDB Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32639 (amino-oxazole, 2) Show SMILES Nc1ncc(o1)C(=O)c1cccc(Br)c1 Show InChI InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem	DrugBank MMDB PDB Article PubMed	n/a	n/a	2.15E+4	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32650 (1,3,5-triazine-2,4-diamine, 4) Show SMILES Nc1nc(N)nc(OCCOc2ccccc2)n1 Show InChI InChI=1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem	DrugBank MMDB PDB Article PubMed	n/a	n/a	2.54E+4	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32645 (amino pyrimidine, 6) Show SMILES Cc1nc(cs1)-c1ccnc(N)n1 Show InChI InChI=1S/C8H8N4S/c1-5-11-7(4-13-5)6-2-3-10-8(9)12-6/h2-4H,1H3,(H2,9,10,12)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.93E+4	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (docked)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32643 (amino pyrimidine ketone, 3) Show SMILES CC1(C)CC(=O)c2c(N)ncnc2C1 Show InChI InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	Purchase DrugBank MMDB PC cid PC sid PDB UniChem	DrugBank MMDB PDB Article PubMed	n/a	n/a	6.08E+4	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Biotin Carboxylase (Escherichia coli (strain K12))	BDBM32651 (dihydro-2H-purin-6-amine, 5) Show SMILES CC(C)=CCn1cnc(N)c2ncnc12 Show InChI InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	1.50E+6	n/a	n/a	n/a	n/a	8.0	23
Pfizer Inc					Assay Description Assays were performed in 384-well clear bottom plates (Corning; catalog no. 3702), that contained inhibitor solvated in DMSO. To each well of the pla...				ACS Chem Biol 4: 473-83 (2009) Article DOI: 10.1021/cb9000102 BindingDB Entry DOI: 10.7270/Q2WM1BR8
					More data for this Ligand-Target Pair				3D Structure (crystal)