Compile Data Set for Download or QSAR

Found 7 hits with Last Name = 'van den akker' and Initial = 'f'   

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
Beta-lactamase SHV-1 (Klebsiella pneumoniae (Enterobacteria))	BDBM50053173 ((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...) Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r| Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	220	n/a	30	n/a	n/a	n/a	n/a	7.4	n/a
Case Western Reserve University					Assay Description Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...				Biochemistry 54: 734-43 (2015) Article DOI: 10.1021/bi501197t BindingDB Entry DOI: 10.7270/Q2736PNW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-lactamase SHV-1 (Klebsiella pneumoniae (Enterobacteria))	BDBM152696 (PSR-3-283A) Show SMILES [H][C@@]12[C@H](CO)C(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O |r,@@:12| Show InChI InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/p-1/t4-,5+,7-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	560	n/a	320	n/a	n/a	n/a	n/a	7.4	n/a
Case Western Reserve University					Assay Description Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...				Biochemistry 54: 734-43 (2015) Article DOI: 10.1021/bi501197t BindingDB Entry DOI: 10.7270/Q2736PNW
					More data for this Ligand-Target Pair
Beta-lactamase SHV-1 (Klebsiella pneumoniae (Enterobacteria))	BDBM50021954 ((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...) Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r| Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.50E+3	n/a	3.40E+3	n/a	n/a	n/a	n/a	7.4	n/a
Case Western Reserve University					Assay Description Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...				Biochemistry 54: 734-43 (2015) Article DOI: 10.1021/bi501197t BindingDB Entry DOI: 10.7270/Q2736PNW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-lactamase SHV-1 (Klebsiella pneumoniae (Enterobacteria))	BDBM50021959 (CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...) Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O |r| Show InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.00E+3	n/a	100	n/a	n/a	n/a	n/a	7.4	n/a
Case Western Reserve University					Assay Description Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...				Biochemistry 54: 734-43 (2015) Article DOI: 10.1021/bi501197t BindingDB Entry DOI: 10.7270/Q2736PNW
					More data for this Ligand-Target Pair
Peptidoglycan D,D-transpeptidase FtsI (Pseudomonas aeruginosa)	BDBM50538667 (CHEMBL4634190) Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(N2C1=O)C(O)=O)c1csc(N)n1)C(O)=O |r,c:33| Show InChI InChI=1S/C27H26N8O12S/c1-27(2,25(45)46)47-32-17(14-9-48-26(28)31-14)20(39)30-13-8-33-7-12(18(24(43)44)35(33)23(13)42)19(38)29-3-4-34-21(40)10-5-15(36)16(37)6-11(10)22(34)41/h5-6,9,13,36-37H,3-4,7-8H2,1-2H3,(H2,28,31)(H,29,38)(H,30,39)(H,43,44)(H,45,46)/b32-17-/t13-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Pseudomonas aeruginosa PBP3 assessed as reduction in fluorescence intensity using Bocillin-protein as fluorescent substrate preincubate...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113436 BindingDB Entry DOI: 10.7270/Q2X92G5W
					More data for this Ligand-Target Pair
Peptidoglycan D,D-transpeptidase FtsI (Pseudomonas aeruginosa)	BDBM50538667 (CHEMBL4634190) Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(N2C1=O)C(O)=O)c1csc(N)n1)C(O)=O |r,c:33| Show InChI InChI=1S/C27H26N8O12S/c1-27(2,25(45)46)47-32-17(14-9-48-26(28)31-14)20(39)30-13-8-33-7-12(18(24(43)44)35(33)23(13)42)19(38)29-3-4-34-21(40)10-5-15(36)16(37)6-11(10)22(34)41/h5-6,9,13,36-37H,3-4,7-8H2,1-2H3,(H2,28,31)(H,29,38)(H,30,39)(H,43,44)(H,45,46)/b32-17-/t13-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Louis Stokes Cleveland Department of Veterans Affairs Medical Center Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa PBP3 assessed as reduction in fluorescence intensity of bocillin labeled protein pre-incubated for 20 mins befor...				J Med Chem 63: 5990-6002 (2020) Article DOI: 10.1021/acs.jmedchem.0c00255 BindingDB Entry DOI: 10.7270/Q25142S5
					More data for this Ligand-Target Pair
Peptidoglycan D,D-transpeptidase FtsI (Pseudomonas aeruginosa)	BDBM50578473 (CHEMBL4872152) Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(N2C1=O)C(O)=O)c1nc(N)sc1Cl)C(O)=O |r,c:33| Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Pseudomonas aeruginosa PBP3 assessed as reduction in fluorescence intensity using Bocillin-protein as fluorescent substrate preincubate...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113436 BindingDB Entry DOI: 10.7270/Q2X92G5W
					More data for this Ligand-Target Pair