Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with Target = 'Biotin carboxylase'   

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
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 |(-5.18,.33,;-3.84,1.1,;-3.84,2.64,;-2.51,3.41,;-1.17,2.64,;.16,3.41,;1.49,2.64,;1.49,1.1,;2.83,.33,;.16,.33,;-1.17,1.1,;-2.51,.33,;2.83,3.41,;2.83,4.95,;1.49,5.72,;4.16,5.72,;5.49,4.95,;5.49,3.41,;4.16,2.64,;4.16,1.1,)| 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 B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE 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					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 B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	8.0	23
Pfizer					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 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528527 (CHEMBL4466052) Show SMILES COc1ccc(cn1)-c1cccc(Cl)c1-c1cc2cnc(N)nc2nc1N |(33.87,-5.31,;32.53,-4.54,;31.2,-5.31,;29.85,-4.54,;28.52,-5.31,;28.53,-6.84,;29.86,-7.62,;31.2,-6.85,;27.2,-7.61,;25.87,-6.84,;24.53,-7.61,;24.54,-9.16,;25.87,-9.93,;25.87,-11.47,;27.2,-9.16,;28.53,-9.93,;29.86,-9.15,;31.2,-9.92,;32.52,-9.15,;33.86,-9.91,;33.87,-11.46,;35.21,-12.22,;32.53,-12.23,;31.2,-11.46,;29.86,-12.24,;28.53,-11.47,;27.19,-12.46,)| Show InChI InChI=1S/C19H15ClN6O/c1-27-15-6-5-10(8-23-15)12-3-2-4-14(20)16(12)13-7-11-9-24-19(22)26-18(11)25-17(13)21/h2-9H,1H3,(H4,21,22,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528526 (CHEMBL4518489) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2N)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |r,wU:7.9,5.6,1.0,(7.68,-40.79,;8.85,-41.8,;9.56,-40.43,;11.08,-40.68,;11.31,-42.2,;9.94,-42.89,;10.94,-44.05,;8.44,-43.29,;7.35,-44.37,;12.18,-39.59,;13.51,-40.36,;14.85,-39.59,;16.18,-40.35,;17.51,-39.58,;18.85,-40.34,;17.5,-38.03,;16.17,-37.27,;14.84,-38.04,;13.51,-37.28,;12.18,-38.05,;10.86,-37.28,;10.86,-35.74,;12.19,-34.98,;9.53,-34.97,;8.19,-35.74,;8.2,-37.29,;9.53,-38.05,;9.57,-39.49,)| Show InChI InChI=1S/C18H16Cl2N6/c19-12-2-1-3-13(20)14(12)9-4-8-5-23-18(22)25-16(8)24-17(9)26-6-10-11(7-26)15(10)21/h1-5,10-11,15H,6-7,21H2,(H2,22,23,24,25)/t10-,11+,15+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528519 (CHEMBL4530311) Show SMILES Nc1ncc2cc(c(N)nc2n1)-c1c(Cl)cccc1-c1cccnc1 |(16.78,-11.99,;15.44,-11.22,;15.43,-9.67,;14.1,-8.91,;12.77,-9.69,;11.43,-8.92,;10.1,-9.69,;10.1,-11.24,;8.76,-12.23,;11.44,-12.01,;12.77,-11.23,;14.11,-12,;8.77,-8.92,;7.44,-9.69,;7.45,-11.23,;6.11,-8.93,;6.1,-7.38,;7.44,-6.61,;8.77,-7.38,;10.1,-6.61,;10.1,-5.08,;11.43,-4.3,;12.77,-5.07,;12.77,-6.62,;11.43,-7.39,)| Show InChI InChI=1S/C18H13ClN6/c19-14-5-1-4-12(10-3-2-6-22-8-10)15(14)13-7-11-9-23-18(21)25-17(11)24-16(13)20/h1-9H,(H4,20,21,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528516 (CHEMBL4459017) Show SMILES NCC1CCN(C1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(46.99,-26.96,;47.55,-25.52,;49.07,-25.29,;50.15,-26.39,;51.53,-25.7,;51.3,-24.17,;49.78,-23.92,;52.4,-23.09,;53.74,-23.86,;55.07,-23.08,;56.4,-23.85,;57.74,-23.08,;59.07,-23.84,;57.73,-21.53,;56.39,-20.77,;55.07,-21.54,;53.73,-20.78,;52.4,-21.55,;51.07,-20.78,;51.08,-19.24,;52.41,-18.47,;49.75,-18.47,;48.41,-19.24,;48.42,-20.78,;49.75,-21.55,;49.79,-22.99,)| Show InChI InChI=1S/C18H18Cl2N6/c19-13-2-1-3-14(20)15(13)12-6-11-8-23-18(22)25-16(11)24-17(12)26-5-4-10(7-21)9-26/h1-3,6,8,10H,4-5,7,9,21H2,(H2,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528524 (CHEMBL4450292) Show SMILES Nc1ncc2cc(c(N)nc2n1)-c1ccccc1-c1ccccc1 Show InChI InChI=1S/C19H15N5/c20-17-16(10-13-11-22-19(21)24-18(13)23-17)15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-11H,(H4,20,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528522 (CHEMBL4563086) Show SMILES NCC1(O)CCN(C1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(26.75,-27.06,;27.31,-25.63,;28.83,-25.4,;28.05,-24.05,;29.91,-26.49,;31.29,-25.8,;31.06,-24.28,;29.54,-24.03,;32.16,-23.19,;33.49,-23.96,;34.83,-23.19,;36.16,-23.95,;37.49,-23.18,;38.83,-23.94,;37.48,-21.63,;36.15,-20.87,;34.82,-21.64,;33.49,-20.88,;32.16,-21.65,;30.83,-20.88,;30.84,-19.34,;32.17,-18.57,;29.5,-18.57,;28.17,-19.34,;28.18,-20.89,;29.51,-21.65,;29.55,-23.09,)| Show InChI InChI=1S/C18H18Cl2N6O/c19-12-2-1-3-13(20)14(12)11-6-10-7-23-17(22)25-15(10)24-16(11)26-5-4-18(27,8-21)9-26/h1-3,6-7,27H,4-5,8-9,21H2,(H2,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528520 (CHEMBL4445287) Show SMILES CC(C)COc1cccc(Cl)c1-c1cc2cnc(N)nc2nc1N |(50.29,-2.93,;50.29,-4.47,;51.63,-5.24,;48.96,-5.24,;48.96,-6.78,;47.62,-7.55,;46.29,-6.78,;44.95,-7.55,;44.96,-9.1,;46.29,-9.86,;46.3,-11.4,;47.62,-9.09,;48.95,-9.86,;50.28,-9.09,;51.61,-9.86,;52.94,-9.08,;54.28,-9.84,;54.29,-11.39,;55.62,-12.16,;52.95,-12.17,;51.62,-11.4,;50.28,-12.18,;48.95,-11.41,;47.61,-12.39,)| Show InChI InChI=1S/C17H18ClN5O/c1-9(2)8-24-13-5-3-4-12(18)14(13)11-6-10-7-21-17(20)23-16(10)22-15(11)19/h3-7,9H,8H2,1-2H3,(H4,19,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
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 B.MOAD DrugBank GoogleScholar AffyNet	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					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 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528518 (CHEMBL4551132) Show SMILES Nc1ncc2cc(c(N)nc2n1)-c1ccccc1-c1cccnc1 Show InChI InChI=1S/C18H14N6/c19-16-15(8-12-10-22-18(20)24-17(12)23-16)14-6-2-1-5-13(14)11-4-3-7-21-9-11/h1-10H,(H4,19,20,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528523 (CHEMBL4564355) Show SMILES Nc1ncc2cc(c(nc2n1)N1CCC(CO)C1)-c1c(Cl)cccc1Cl |(54.92,-9.04,;53.59,-8.28,;53.58,-6.73,;52.24,-5.97,;50.92,-6.74,;49.58,-5.98,;48.25,-6.75,;48.25,-8.29,;49.59,-9.06,;50.92,-8.28,;52.25,-9.05,;47.15,-9.37,;47.38,-10.9,;46,-11.59,;44.92,-10.49,;43.4,-10.72,;42.84,-12.16,;45.63,-9.12,;46.93,-5.98,;46.93,-4.44,;48.26,-3.67,;45.6,-3.67,;44.26,-4.44,;44.27,-5.99,;45.6,-6.75,;45.64,-8.19,)| Show InChI InChI=1S/C18H17Cl2N5O/c19-13-2-1-3-14(20)15(13)12-6-11-7-22-18(21)24-16(11)23-17(12)25-5-4-10(8-25)9-26/h1-3,6-7,10,26H,4-5,8-9H2,(H2,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528515 (CHEMBL4582507) Show SMILES NC(=O)C1CCN(C1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(24.15,-12.57,;24.71,-11.14,;23.75,-9.94,;26.23,-10.91,;27.32,-12.01,;28.7,-11.32,;28.47,-9.79,;26.94,-9.54,;29.57,-8.71,;30.9,-9.48,;32.23,-8.7,;33.57,-9.46,;34.9,-8.69,;36.24,-9.45,;34.89,-7.14,;33.56,-6.38,;32.23,-7.15,;30.9,-6.39,;29.57,-7.16,;28.24,-6.39,;28.24,-4.85,;29.57,-4.08,;26.91,-4.08,;25.57,-4.85,;25.58,-6.4,;26.91,-7.16,;26.96,-8.6,)| Show InChI InChI=1S/C18H16Cl2N6O/c19-12-2-1-3-13(20)14(12)11-6-10-7-23-18(22)25-16(10)24-17(11)26-5-4-9(8-26)15(21)27/h1-3,6-7,9H,4-5,8H2,(H2,21,27)(H2,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM3436 (6-(2,6-Dibromo-phenyl)-pyrido[2,3-d]pyrimidine-2,7...) Show SMILES Nc1ncc2cc(c(N)nc2n1)-c1c(Br)cccc1Br |(-5.18,.33,;-3.84,1.1,;-3.84,2.64,;-2.51,3.41,;-1.17,2.64,;.16,3.41,;1.49,2.64,;1.49,1.1,;2.83,.33,;.16,.33,;-1.17,1.1,;-2.51,.33,;2.83,3.41,;2.83,4.95,;1.49,5.72,;4.16,5.72,;5.49,4.95,;5.49,3.41,;4.16,2.64,;4.16,1.1,)| 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 UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528525 (CHEMBL4440951) Show SMILES Nc1ncc2cc(c(nc2n1)N1CCC(N)(CO)C1)-c1c(Cl)cccc1Cl |(76.72,-8.93,;75.38,-8.17,;75.37,-6.62,;74.04,-5.86,;72.71,-6.63,;71.38,-5.87,;70.05,-6.64,;70.05,-8.18,;71.38,-8.95,;72.71,-8.17,;74.05,-8.94,;68.95,-9.26,;69.18,-10.79,;67.8,-11.48,;66.72,-10.38,;65.62,-9.28,;65.2,-10.61,;64.64,-12.05,;67.43,-9.01,;68.72,-5.87,;68.72,-4.33,;70.06,-3.56,;67.39,-3.56,;66.06,-4.33,;66.06,-5.88,;67.4,-6.64,;67.44,-8.08,)| Show InChI InChI=1S/C18H18Cl2N6O/c19-12-2-1-3-13(20)14(12)11-6-10-7-23-17(21)25-15(10)24-16(11)26-5-4-18(22,8-26)9-27/h1-3,6-7,27H,4-5,8-9,22H2,(H2,21,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM3429 (6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidine-2,7-...) Show SMILES Nc1ncc2cc(c(N)nc2n1)-c1c(Cl)cccc1Cl |(-6.11,.68,;-4.78,1.45,;-4.78,2.99,;-3.44,3.76,;-2.11,2.99,;-.77,3.76,;.56,2.99,;.56,1.45,;1.89,.68,;-.77,.68,;-2.11,1.45,;-3.44,.68,;1.89,3.76,;1.89,5.3,;.56,6.07,;3.23,6.07,;4.56,5.3,;4.56,3.76,;3.23,2.99,;3.23,1.45,)| Show InChI InChI=1S/C13H9Cl2N5/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 UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
Biotin carboxylase (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528517 (CHEMBL4464608) Show SMILES NCC1CCN(CC1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(66.79,-27.45,;68.28,-27.86,;69.38,-26.78,;69,-25.29,;70.09,-24.21,;71.58,-24.62,;71.98,-26.11,;70.87,-27.2,;72.68,-23.54,;74.02,-24.31,;75.35,-23.53,;76.69,-24.3,;78.02,-23.52,;79.36,-24.29,;78.01,-21.97,;76.68,-21.21,;75.35,-21.99,;74.01,-21.22,;72.69,-21.99,;71.36,-21.23,;71.36,-19.68,;72.69,-18.91,;70.03,-18.91,;68.69,-19.68,;68.7,-21.23,;70.03,-21.99,;70.03,-23.53,)| Show InChI InChI=1S/C19H20Cl2N6/c20-14-2-1-3-15(21)16(14)13-8-12-10-24-19(23)26-17(12)25-18(13)27-6-4-11(9-22)5-7-27/h1-3,8,10-11H,4-7,9,22H2,(H2,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
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 B.MOAD DrugBank GoogleScholar AffyNet	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					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 B.MOAD DrugBank GoogleScholar AffyNet	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					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 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)	BDBM50528521 (CHEMBL4520904) Show SMILES NCC1(F)CCN(C1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(5.94,-28.39,;6.5,-26.95,;8.03,-26.72,;7.24,-25.38,;9.11,-27.82,;10.49,-27.13,;10.26,-25.61,;8.74,-25.35,;11.36,-24.52,;12.69,-25.29,;14.02,-24.51,;15.36,-25.28,;16.69,-24.51,;18.03,-25.27,;16.68,-22.96,;15.35,-22.2,;14.02,-22.97,;12.69,-22.21,;11.36,-22.98,;10.03,-22.21,;10.03,-20.67,;11.37,-19.9,;8.7,-19.9,;7.37,-20.67,;7.37,-22.22,;8.7,-22.98,;8.75,-24.42,)| Show InChI InChI=1S/C18H17Cl2FN6/c19-12-2-1-3-13(20)14(12)11-6-10-7-24-17(23)26-15(10)25-16(11)27-5-4-18(21,8-22)9-27/h1-3,6-7H,4-5,8-9,22H2,(H2,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
Achaogen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells...				J Med Chem 62: 7489-7505 (2019) Article DOI: 10.1021/acs.jmedchem.9b00625 BindingDB Entry DOI: 10.7270/Q2JQ14G4
					More data for this Ligand-Target Pair
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 B.MOAD DrugBank GoogleScholar AffyNet	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					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 B.MOAD DrugBank GoogleScholar AffyNet	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					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 B.MOAD DrugBank GoogleScholar AffyNet	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					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 B.MOAD DrugBank GoogleScholar AffyNet	Purchase 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					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 B.MOAD DrugBank GoogleScholar AffyNet	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					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 B.MOAD DrugBank GoogleScholar AffyNet	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					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 B.MOAD DrugBank GoogleScholar AffyNet	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					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 B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE 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					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 [#6]\[#6](-[#6])=[#6]/[#6]-n1cnc(-[#7])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 B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE 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					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)