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Compile Data Set for Download or QSAR

Found 56 hits Enz. Inhib. hit(s) with all data for entry = 50004426   
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
Peptidase


(Staphylococcus aureus)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 14.6n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against methicillin-, daptomycin-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 25 PBP2a by co...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against penicillin-susceptible Streptococcus pneumoniae 1076 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 2527 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50103601
PNG
(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
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n/an/a 180n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against penicillin-susceptible Streptococcus pneumoniae 1076 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50103601
PNG
(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
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n/an/a 180n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 2527 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50103601
PNG
(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
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n/an/a 180n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against penicillin-susceptible Streptococcus pneumoniae 1076 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 182n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 24 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 219n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 2527 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 219n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against penicillin-susceptible Streptococcus pneumoniae 1076 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 274n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 24 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 365n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 2527 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 3413 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 3413 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 365n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-, vancomycin-resistant, beta-lactamase-positive Staphylococcus aureus 510 PBP2a by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 365n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against penicillin-susceptible Streptococcus pneumoniae 1076 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50103601
PNG
(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
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n/an/a 450n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 2527 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50103601
PNG
(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
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n/an/a 450n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against methicillin-, daptomycin-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 25 PBP2a by co...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50103601
PNG
(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
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n/an/a 450n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 24 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50103601
PNG
(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
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n/an/a 450n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 3413 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 548n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against methicillin-, daptomycin-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 25 PBP2a by co...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 548n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against penicillin-susceptible Streptococcus pneumoniae 1076 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 548n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 3413 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 548n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 2527 PBP1A by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 730n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-resistant, heteroresistant vancomycin-intermediate, beta-lactamase-negative Staphylococcus aureus 873 PBP2a by compet...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 730n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 24 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 1.46E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-, linezolid-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 2149A PBP2a by competit...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 1.46E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 1287 PBP2a by competitive binding a...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 24 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50103601
PNG
(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
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n/an/a 1.80E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 24 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50103601
PNG
(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
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Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-, vancomycin-resistant, beta-lactamase-positive Staphylococcus aureus 510 PBP2a by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 2.19E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-, vancomycin-resistant, beta-lactamase-positive Staphylococcus aureus 510 PBP2a by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 24 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 2.92E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 3413 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50103601
PNG
(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
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n/an/a 3.60E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 1287 PBP2a by competitive binding a...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 4.39E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 1287 PBP2a by competitive binding a...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 5.84E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 2527 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482776
PNG
(CHEBI:70718 | Ceftaroline Fosamil | PPI-0903 | TAK...)
Show SMILES [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O |r,c:19|
Show InChI InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
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n/an/a 5.84E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against penicillin-susceptible Streptococcus pneumoniae 1076 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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n/an/a 5.98E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-, linezolid-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 2149A PBP2a by competit...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50103601
PNG
(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
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n/an/a 7.21E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 3413 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50103601
PNG
(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
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n/an/a 7.21E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 2527 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 8.78E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 3413 PBP2X by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 8.78E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 2527 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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n/an/a 1.19E+4n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against methicillin-, daptomycin-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 25 PBP2a by co...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Peptidase


(Staphylococcus aureus)		BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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n/an/a 1.19E+4n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to methicillin-resistant, vancomycin-intermediate, beta-lactamase-positive Staphylococcus aureus 1287 PBP2a by competitive binding a...

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50103601
PNG
(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
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n/an/a 2.88E+4n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 24 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50103601
PNG
(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
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n/an/a 2.88E+4n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 3413 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 3.51E+4n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 3413 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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n/an/a 3.51E+4n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to penicillin-resistant Streptococcus pneumoniae 24 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50103601
PNG
(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
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n/an/a>5.77E+4n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against penicillin-susceptible Streptococcus pneumoniae 1076 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)		BDBM50482777
PNG
(CHEBI:204928 | Cefotaxime)
Show SMILES [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O |c:9|
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
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MCE
KEGG
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UniChem
Article
PubMed
n/an/a>7.02E+4n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to against penicillin-susceptible Streptococcus pneumoniae 1076 PBP2B by competitive binding assay

Antimicrob Agents Chemother 54: 1670-7 (2010)


Article DOI: 10.1128/AAC.00019-10
BindingDB Entry DOI: 10.7270/Q2B56NK6
More data for this
Ligand-Target Pair
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