Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Penicillin-binding protein 1B'   

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
Penicillin-binding protein 1B (Pseudomonas aeruginosa)	BDBM50378857 (CEFTOBIPROLE | Zeftera | Zevtera) Show SMILES Nc1nc(ns1)C(N=O)C(=O)N[C@H]1[C@H]2SCC(C=C3CCN([C@@H]4CCNC4)C3=O)=C(N2C1=O)C(O)=O |r,w:17.17,c:31| Show InChI InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10-12,18,22H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/t10-,11?,12-,18-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	935	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of bocillin FL binding to Pseudomonas aeruginosa PAO1 penicillin-binding protein 1b				Antimicrob Agents Chemother 51: 2621-4 (2007) Article DOI: 10.1128/aac.00029-07 BindingDB Entry DOI: 10.7270/Q2VH5RN2
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Pseudomonas aeruginosa)	BDBM50213266 (CHEBI:471744 | Imipenem | MK-0787) Show SMILES [H][C@]12CC(SCCNC=N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O |r,c:9| Show InChI InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.67E+3	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of bocillin FL binding to Pseudomonas aeruginosa PAO1 penicillin-binding protein 1b				Antimicrob Agents Chemother 51: 2621-4 (2007) Article DOI: 10.1128/aac.00029-07 BindingDB Entry DOI: 10.7270/Q2VH5RN2
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Pseudomonas aeruginosa)	BDBM50350470 (CEFEPIME | Maxipime) Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)c1csc(N)n1 |r,c:19| Show InChI InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of bocillin FL binding to Pseudomonas aeruginosa PAO1 penicillin-binding protein 1b				Antimicrob Agents Chemother 51: 2621-4 (2007) Article DOI: 10.1128/aac.00029-07 BindingDB Entry DOI: 10.7270/Q2VH5RN2
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Pseudomonas aeruginosa)	BDBM50240480 ((2S,3S)-3-({(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-...) Show SMILES C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O |r| Show InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of bocillin FL binding to Pseudomonas aeruginosa PAO1 penicillin-binding protein 1b				Antimicrob Agents Chemother 51: 2621-4 (2007) Article DOI: 10.1128/aac.00029-07 BindingDB Entry DOI: 10.7270/Q2VH5RN2
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Pseudomonas aeruginosa)	BDBM50420259 (CEFTAZIDIME) Show SMILES CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O)c1csc(N)n1)C(O)=O |r,c:21| Show InChI InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of bocillin FL binding to Pseudomonas aeruginosa PAO1 penicillin-binding protein 1b				Antimicrob Agents Chemother 51: 2621-4 (2007) Article DOI: 10.1128/aac.00029-07 BindingDB Entry DOI: 10.7270/Q2VH5RN2
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Acinetobacter baumannii)	BDBM50458507 (CHEMBL4203272) Show SMILES CCCCCCCCCCCCn1cc(CO[C@H](CP(O)(=O)OCCCN(Cc2ccc(cc2)-c2ccccc2)Cc2ccc(cc2)-c2ccccc2)C(=O)OCC)nn1 |r| Show InChI InChI=1S/C49H65N4O6P/c1-3-5-6-7-8-9-10-11-12-19-34-53-38-47(50-51-53)39-58-48(49(54)57-4-2)40-60(55,56)59-35-20-33-52(36-41-25-29-45(30-26-41)43-21-15-13-16-22-43)37-42-27-31-46(32-28-42)44-23-17-14-18-24-44/h13-18,21-32,38,48H,3-12,19-20,33-37,39-40H2,1-2H3,(H,55,56)/t48-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Acinetobacter baumannii PBP1b transglycosylase activity using NBD-lipid 2 as substrate after 2 hrs by muramidase enzyme coupled HPLC an...				Eur J Med Chem 150: 729-741 (2018) Article DOI: 10.1016/j.ejmech.2018.03.034 BindingDB Entry DOI: 10.7270/Q27M0BJ9
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Acinetobacter baumannii)	BDBM50458508 (CHEMBL4211545) Show SMILES CCCCCCCCCCCCn1cc(CO[C@H](CP(O)(=O)OCCCN(C)Cc2ccc(cc2)-c2ccccc2)C(=O)OCC)nn1 |r| Show InChI InChI=1S/C37H57N4O6P/c1-4-6-7-8-9-10-11-12-13-17-26-41-29-35(38-39-41)30-46-36(37(42)45-5-2)31-48(43,44)47-27-18-25-40(3)28-32-21-23-34(24-22-32)33-19-15-14-16-20-33/h14-16,19-24,29,36H,4-13,17-18,25-28,30-31H2,1-3H3,(H,43,44)/t36-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.53E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Acinetobacter baumannii PBP1b transglycosylase activity using NBD-lipid 2 as substrate after 2 hrs by muramidase enzyme coupled HPLC an...				Eur J Med Chem 150: 729-741 (2018) Article DOI: 10.1016/j.ejmech.2018.03.034 BindingDB Entry DOI: 10.7270/Q27M0BJ9
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Acinetobacter baumannii)	BDBM50458509 (CHEMBL4208140) Show SMILES CCCCCCCCCCCCn1cc(CO[C@H](CP(O)(=O)OCCNCc2ccc(cc2)-c2ccccc2)C(=O)OCC)nn1 |r| Show InChI InChI=1S/C35H53N4O6P/c1-3-5-6-7-8-9-10-11-12-16-24-39-27-33(37-38-39)28-44-34(35(40)43-4-2)29-46(41,42)45-25-23-36-26-30-19-21-32(22-20-30)31-17-14-13-15-18-31/h13-15,17-22,27,34,36H,3-12,16,23-26,28-29H2,1-2H3,(H,41,42)/t34-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.57E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Acinetobacter baumannii PBP1b transglycosylase activity using NBD-lipid 2 as substrate after 2 hrs by muramidase enzyme coupled HPLC an...				Eur J Med Chem 150: 729-741 (2018) Article DOI: 10.1016/j.ejmech.2018.03.034 BindingDB Entry DOI: 10.7270/Q27M0BJ9
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Acinetobacter baumannii)	BDBM50458510 (CHEMBL4211590) Show SMILES CCCCCCCCCCCCn1cc(CO[C@H](CP(O)(=O)OCCCNCc2ccc(cc2)-c2ccccc2)C(=O)OCC)nn1 |r| Show InChI InChI=1S/C36H55N4O6P/c1-3-5-6-7-8-9-10-11-12-16-25-40-28-34(38-39-40)29-45-35(36(41)44-4-2)30-47(42,43)46-26-17-24-37-27-31-20-22-33(23-21-31)32-18-14-13-15-19-32/h13-15,18-23,28,35,37H,3-12,16-17,24-27,29-30H2,1-2H3,(H,42,43)/t35-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.32E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Taiwan University Curated by ChEMBL					Assay Description Inhibition of Acinetobacter baumannii PBP1b transglycosylase activity using NBD-lipid 2 as substrate after 2 hrs by muramidase enzyme coupled HPLC an...				Eur J Med Chem 150: 729-741 (2018) Article DOI: 10.1016/j.ejmech.2018.03.034 BindingDB Entry DOI: 10.7270/Q27M0BJ9
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Escherichia coli (strain K12))	BDBM50053179 (CHEMBL121924 | Sodium; (2S,3S,5R)-3-methyl-4,4,7-t...) Show SMILES C[C@]1(\C=C/c2ccccn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O Show InChI InChI=1S/C14H14N2O5S/c1-14(6-5-9-4-2-3-7-15-9)12(13(18)19)16-10(17)8-11(16)22(14,20)21/h2-7,11-12H,8H2,1H3,(H,18,19)/p-1/b6-5-/t11-,12+,14+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+7	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-LaRoche Ltd Curated by ChEMBL					Assay Description Compound was tested for inhibition of Penicillin-binding protein 1b from Escherichia coli.				J Med Chem 39: 3712-22 (1996) Article DOI: 10.1021/jm9601967 BindingDB Entry DOI: 10.7270/Q2ZK5H99
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Escherichia coli (strain K12))	BDBM50053175 ((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-((E)-2-thiazol-...) Show SMILES C[C@]1(\C=C\c2cncs2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O Show InChI InChI=1S/C12H12N2O5S2/c1-12(3-2-7-5-13-6-20-7)10(11(16)17)14-8(15)4-9(14)21(12,18)19/h2-3,5-6,9-10H,4H2,1H3,(H,16,17)/b3-2+/t9-,10+,12+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+7	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-LaRoche Ltd Curated by ChEMBL					Assay Description Compound was tested for inhibition of Penicillin-binding protein 1b from Escherichia coli.				J Med Chem 39: 3712-22 (1996) Article DOI: 10.1021/jm9601967 BindingDB Entry DOI: 10.7270/Q2ZK5H99
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Escherichia coli (strain K12))	BDBM50053180 (CHEMBL332565 | Sodium; (2S,3S,5R)-3-methyl-4,4,7-t...) Show SMILES C[C@]1(\C=C/c2cncs2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O Show InChI InChI=1S/C12H12N2O5S2/c1-12(3-2-7-5-13-6-20-7)10(11(16)17)14-8(15)4-9(14)21(12,18)19/h2-3,5-6,9-10H,4H2,1H3,(H,16,17)/p-1/b3-2-/t9-,10+,12+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+7	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-LaRoche Ltd Curated by ChEMBL					Assay Description Compound was tested for inhibition of Penicillin-binding protein 1b from Escherichia coli.				J Med Chem 39: 3712-22 (1996) Article DOI: 10.1021/jm9601967 BindingDB Entry DOI: 10.7270/Q2ZK5H99
					More data for this Ligand-Target Pair
Penicillin-binding protein 1B (Escherichia coli (strain K12))	BDBM50053183 (CHEMBL123481 | Trifluoro-methanesulfonate1-[(E)-3-...) Show SMILES C[C@]1(\C=C\C[n+]2ccccc2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O Show InChI InChI=1S/C15H16N2O5S/c1-15(6-5-9-16-7-3-2-4-8-16)13(14(19)20)17-11(18)10-12(17)23(15,21)22/h2-8,12-13H,9-10H2,1H3/p+1/b6-5+/t12-,13+,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+7	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-LaRoche Ltd Curated by ChEMBL					Assay Description Compound was tested for inhibition of Penicillin-binding protein 1b from Escherichia coli.				J Med Chem 39: 3712-22 (1996) Article DOI: 10.1021/jm9601967 BindingDB Entry DOI: 10.7270/Q2ZK5H99
					More data for this Ligand-Target Pair