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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50048480   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
PBP2A


(Staphylococcus aureus)		BDBM50217404
PNG
(CHEMBL348278)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4cccc5cccc(C3=O)c45)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:23|
Show InChI InChI=1S/C23H20N2O6/c1-10-15(19(23(30)31)25-18(10)16(11(2)26)22(25)29)9-24-20(27)13-7-3-5-12-6-4-8-14(17(12)13)21(24)28/h3-8,10-11,16,18,26H,9H2,1-2H3,(H,30,31)/p-1/t10-,11+,16+,18+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
PBP2A


(Staphylococcus aureus)		BDBM50217406
PNG
(CHEMBL351921)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4c(ccc5ccccc45)S3(=O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24|
Show InChI InChI=1S/C22H20N2O7S/c1-10-14(19(22(28)29)24-18(10)16(11(2)25)21(24)27)9-23-20(26)17-13-6-4-3-5-12(13)7-8-15(17)32(23,30)31/h3-8,10-11,16,18,25H,9H2,1-2H3,(H,28,29)/p-1/t10-,11+,16+,18+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
PBP2A


(Staphylococcus aureus)		BDBM50217407
PNG
(CHEMBL161482)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4cccc5cccc(c45)S3(=O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24|
Show InChI InChI=1S/C22H20N2O7S/c1-10-14(19(22(28)29)24-18(10)16(11(2)25)21(24)27)9-23-20(26)13-7-3-5-12-6-4-8-15(17(12)13)32(23,30)31/h3-8,10-11,16,18,25H,9H2,1-2H3,(H,28,29)/p-1/t10-,11+,16+,18+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
PBP2A


(Staphylococcus aureus)		BDBM50217403
PNG
(CHEMBL161759)
Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3c4cccc5cccc(N(C)S3(=O)=O)c45)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24|
Show InChI InChI=1S/C22H23N3O6S/c1-11-14(20(22(28)29)25-19(11)17(12(2)26)21(25)27)10-24-16-9-5-7-13-6-4-8-15(18(13)16)23(3)32(24,30)31/h4-9,11-12,17,19,26H,10H2,1-3H3,(H,28,29)/p-1/t11-,12+,17+,19+/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
PBP2A


(Staphylococcus aureus)		BDBM50217402
PNG
(CHEMBL157932)
Show SMILES [Na+].[H][C@]1([C@@H](C)O)C(=O)N2C(C([O-])=O)=C(CN3Cc4c(ccc5ccccc45)S3(=O)=O)[C@H](C)[C@]12[H] |t:11|
Show InChI InChI=1S/C22H22N2O6S/c1-11-15(20(22(27)28)24-19(11)18(12(2)25)21(24)26)9-23-10-16-14-6-4-3-5-13(14)7-8-17(16)31(23,29)30/h3-8,11-12,18-19,25H,9-10H2,1-2H3,(H,27,28)/p-1/t11-,12+,18+,19+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
PBP2A


(Staphylococcus aureus)		BDBM50217405
PNG
(CHEMBL159153)
Show SMILES [Na+].[H][C@]1([C@@H](C)O)C(=O)N2C(C([O-])=O)=C(CN3Cc4cccc5cccc(c45)S3(=O)=O)[C@H](C)[C@]12[H] |t:11|
Show InChI InChI=1S/C22H22N2O6S/c1-11-15(20(22(27)28)24-19(11)17(12(2)25)21(24)26)10-23-9-14-7-3-5-13-6-4-8-16(18(13)14)31(23,29)30/h3-8,11-12,17,19,25H,9-10H2,1-2H3,(H,27,28)/p-1/t11-,12+,17+,19+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair
PBP2A


(Staphylococcus aureus)		BDBM50213266
PNG
(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

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KEGG
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n/an/a 188n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin

Bioorg Med Chem Lett 9: 673-8 (1999)


BindingDB Entry DOI: 10.7270/Q2TF00JQ
More data for this
Ligand-Target Pair