Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with Target = 'Peptidoglycan D,D-transpeptidase MrdA'   

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
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	BDBM50512952 (CHEMBL4560540) Show SMILES [H][C@]12CN([C@H](CN)C=C1c1cnco1)C(=O)N2OS(O)(=O)=O |r,c:7| Show InChI InChI=1S/C10H12N4O6S/c11-2-6-1-7(9-3-12-5-19-9)8-4-13(6)10(15)14(8)20-21(16,17)18/h1,3,5-6,8H,2,4,11H2,(H,16,17,18)/t6-,8-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) pr...				J Med Chem 62: 4742-4754 (2019) Article DOI: 10.1021/acs.jmedchem.9b00338 BindingDB Entry DOI: 10.7270/Q2CZ3BG7
					More data for this Ligand-Target Pair
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	BDBM50512949 (CHEMBL4470489) Show SMILES [Na;v0+].[#8-]S(=O)(=O)[#8]-[#7]-1-[#6]-2-[#6]-[#7](-[#6]-[#6]=[#6]-2-c2cnoc2)-[#6]-1=O |c:10| Show InChI InChI=1S/C9H9N3O6S.Na/c13-9-11-2-1-7(6-3-10-17-5-6)8(4-11)12(9)18-19(14,15)16;/h1,3,5,8H,2,4H2,(H,14,15,16);/q;+1/p-1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) pr...				J Med Chem 62: 4742-4754 (2019) Article DOI: 10.1021/acs.jmedchem.9b00338 BindingDB Entry DOI: 10.7270/Q2CZ3BG7
					More data for this Ligand-Target Pair
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	BDBM50512948 (CHEMBL4476279) Show SMILES [Na;v0+].[#8-]S(=O)(=O)[#8]-[#7]-1-[#6]-2-[#6]-[#7](-[#6]-[#6]=[#6]-2-c2cnco2)-[#6]-1=O |c:10| Show InChI InChI=1S/C9H9N3O6S.Na/c13-9-11-2-1-6(8-3-10-5-17-8)7(4-11)12(9)18-19(14,15)16;/h1,3,5,7H,2,4H2,(H,14,15,16);/q;+1/p-1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) pr...				J Med Chem 62: 4742-4754 (2019) Article DOI: 10.1021/acs.jmedchem.9b00338 BindingDB Entry DOI: 10.7270/Q2CZ3BG7
					More data for this Ligand-Target Pair
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	33.4	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 Escherichia coli MC4100 penicillin-binding protein 2				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
Peptidoglycan D,D-transpeptidase MrdA (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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	334	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 2				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
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	BDBM50103601 (CHEBI:29007 | Ceftriaxone) Show SMILES [H][C@@]1(NC(=O)C(=N/OC)\c2csc(N)n2)C(=O)N2C(C(O)=O)=C(CSc3nc(=O)c(O)nn3C)CS[C@]12[H] |t:22| Show InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	360	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 Escherichia coli MC4100 penicillin-binding protein 2				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
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	374	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 Escherichia coli MC4100 penicillin-binding protein 2				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
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	BDBM50512953 (CHEMBL4515223) Show SMILES [Na;v0+].[#8-]S(=O)(=O)[#8]-[#7]-1-[#6]-2-[#6]-[#7](-[#6]-[#6]=[#6]-2)-[#6]-1=O |c:10| Show InChI InChI=1S/C6H8N2O5S.Na/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;/h1-2,5H,3-4H2,(H,10,11,12);/q;+1/p-1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) pr...				J Med Chem 62: 4742-4754 (2019) Article DOI: 10.1021/acs.jmedchem.9b00338 BindingDB Entry DOI: 10.7270/Q2CZ3BG7
					More data for this Ligand-Target Pair
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	BDBM50512951 (Avibactam sodium | CHEBI:85982 | Nxl-104) Show SMILES [Na;v0+].[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6@@H]-2-[#6]-[#7]-1-[#6](=O)-[#7]-2-[#8]S([#8-])(=O)=O |r,TLB:2:4:8:10.12,13:12:4.5.6:8,THB:11:10:4.5.6:8| Show InChI InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) pr...				J Med Chem 62: 4742-4754 (2019) Article DOI: 10.1021/acs.jmedchem.9b00338 BindingDB Entry DOI: 10.7270/Q2CZ3BG7
					More data for this Ligand-Target Pair
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.24E+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 Escherichia coli MC4100 penicillin-binding protein 2				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
Peptidoglycan D,D-transpeptidase MrdA (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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.61E+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 2				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
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.31E+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 Escherichia coli MC4100 penicillin-binding protein 2				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
Peptidoglycan D,D-transpeptidase MrdA (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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.66E+4	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 2				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
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>1.83E+4	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 Escherichia coli MC4100 penicillin-binding protein 2				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
Peptidoglycan D,D-transpeptidase MrdA (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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	3.67E+4	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 2				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
Peptidoglycan D,D-transpeptidase MrdA (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	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.85E+4	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 2				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
Peptidoglycan D,D-transpeptidase MrdA (Escherichia coli)	BDBM50512950 (CHEMBL4545278) Show SMILES [Na;v0+].[#8-]S(=O)(=O)[#8]-[#7]-1-[#6]-2-[#6]-[#7](-[#6]-[#6]-[#6]-2)-[#6]-1=O Show InChI InChI=1S/C6H10N2O5S.Na/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;/h5H,1-4H2,(H,10,11,12);/q;+1/p-1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) pr...				J Med Chem 62: 4742-4754 (2019) Article DOI: 10.1021/acs.jmedchem.9b00338 BindingDB Entry DOI: 10.7270/Q2CZ3BG7
					More data for this Ligand-Target Pair