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BDBM50022787 (+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)::(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid anion (Penicillin G)::3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid(penicillin G)::BICILLIN::PENICILLIN G::PENICILLIN G PROCAINE::PENICILLIN-2::PERMAPEN::PFIZERPEN::PFIZERPEN-AS::benzylpenicillin

SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O

InChI Key: InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N

Data: 10 KI  40 IC50

PDB links: 7 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 50 hits for monomerid = 50022787   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Organic anion-transporting polypeptide 1D1 (Oatp1d1)


(Danio rerio (Zebrafish))
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
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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3.72E+5n/an/an/an/an/an/an/an/a



Rudjer Boskovic Institute



Assay Description
In the inhibition experiments, the cells were preincubated for 20 s with test compounds, followed by a 5-min incubation with [3H]E3S (5 nM) or 30-min...


J Biol Chem 288: 33894-911 (2013)


Article DOI: 10.1074/jbc.M113.518506
BindingDB Entry DOI: 10.7270/Q29Z93RK
More data for this
Ligand-Target Pair
Penicillin binding protein 2'


(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
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 1.91E+5n/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
Solute carrier family 22 member 8


(Mus musculus)
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
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 8.94E+4n/an/an/an/an/an/a



Wilkes University

Curated by ChEMBL


Assay Description
Inhibition of mouse OAT3 expressed in CHO cells assessed as inhibition of fluorescein uptake over 20 mins


Drug Metab Dispos 41: 791-800 (2013)


Article DOI: 10.1124/dmd.112.049569
BindingDB Entry DOI: 10.7270/Q2TF003W
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
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
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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>3.00E+7n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells


J Med Chem 48: 4410-9 (2005)


Article DOI: 10.1021/jm048982w
BindingDB Entry DOI: 10.7270/Q2Q24116
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
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
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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4.18E+5n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Oat1-expressing LLC-PK1 cells


J Pharmacol Exp Ther 300: 746-53 (2002)


Article DOI: 10.1124/jpet.300.3.746
BindingDB Entry DOI: 10.7270/Q2FQ9XW4
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Rattus norvegicus)
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
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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5.28E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Pravastatin uptake in Oat3-expressing LLC-PK1 cells


J Pharmacol Exp Ther 300: 746-53 (2002)


Article DOI: 10.1124/jpet.300.3.746
BindingDB Entry DOI: 10.7270/Q2FQ9XW4
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
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
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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9.76E+4n/an/an/an/an/an/an/an/a



Kyorin University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Oligopeptide transporter, kidney isoform


(Rattus norvegicus)
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
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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1.11E+7n/an/an/an/an/an/an/an/a



Biozentrum of the Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake (pH6.0) in SKPT cells


Eur J Pharm Biopharm 59: 17-24 (2004)


Article DOI: 10.1016/j.ejpb.2004.07.008
BindingDB Entry DOI: 10.7270/Q2TT4S7H
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
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
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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>3.00E+7n/an/an/an/an/an/an/an/a



Biozentrum of the Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Gly-Sar uptake (pH6.0) in Caco-2 cells


Eur J Pharm Biopharm 59: 17-24 (2004)


Article DOI: 10.1016/j.ejpb.2004.07.008
BindingDB Entry DOI: 10.7270/Q2TT4S7H
More data for this
Ligand-Target Pair
Solute carrier family 15 member 2


(Homo sapiens (Human))
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
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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1.10E+7n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity to human PepT2 in SKTP cells


Bioorg Med Chem 19: 4544-51 (2011)


Article DOI: 10.1016/j.bmc.2011.06.027
BindingDB Entry DOI: 10.7270/Q2MP549P
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
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
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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1.68E+6n/an/an/an/an/an/an/an/a



Kyorin University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes


J Pharmacol Exp Ther 290: 672-7 (1999)


BindingDB Entry DOI: 10.7270/Q2H41SJQ
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
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
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<1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 287n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 2527 PBP2B


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)
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
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 26.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 2527 PBP2X


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 466n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3665 PBP2B


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 179n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 1076 PBP2B


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)
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
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 20.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3243 PBP2X


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)
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
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 32.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3009 PBP2X


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 47.8n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 1076 PBP1A


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 23.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 24 PBP1A


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 5.98n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 2527 PBP1A


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 23.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3243 PBP1A


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 92.7n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3665 PBP1A


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)
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
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 122n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3665 PBP2X


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 26.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 1077 PBP1A


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)
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
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 83.7n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3676 PBP2X


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 20.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3009 PBP2B


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 35.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3676 PBP1A


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 331n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 24 PBP2B


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 532n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3413 PBP2B


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 182n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3243 PBP2B


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)
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
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 23.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 1077 PBP2X


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)
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
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 29.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 1076 PBP2X


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 110n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 1077 PBP2B


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 789n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3676 PBP2B


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 59.8n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3413 PBP1A


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2x


(Streptococcus pneumoniae)
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
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 1.91E+3n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3413 PBP2X


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 1A


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 26.9n/an/an/an/an/an/a



Hershey Medical Center

Curated by ChEMBL


Assay Description
Displacement of Biocillin FL from Streptococcus pneumoniae 3009 PBP1A


Antimicrob Agents Chemother 53: 2176-80 (2009)


Article DOI: 10.1128/aac.01566-08
BindingDB Entry DOI: 10.7270/Q24B345B
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 23.9n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Bocillin FL binding to Streptococcus pneumoniae isolate 8865 PBP2b


Antimicrob Agents Chemother 54: 4510-2 (2010)


Article DOI: 10.1128/aac.00590-10
BindingDB Entry DOI: 10.7270/Q29W0J91
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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>2.39E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Bocillin FL binding to PBP2b in Streptococcus pneumoniae isolate 8819 harboring E333G, I361L, E369D, S412P, N422Y, T426K, Q427L, Q438E,...


Antimicrob Agents Chemother 54: 4510-2 (2010)


Article DOI: 10.1128/aac.00590-10
BindingDB Entry DOI: 10.7270/Q29W0J91
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 448n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Bocillin FL binding to PBP2b in laboratory-derived Streptococcus pneumoniae isolate R6


Antimicrob Agents Chemother 54: 4510-2 (2010)


Article DOI: 10.1128/aac.00590-10
BindingDB Entry DOI: 10.7270/Q29W0J91
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 2.39E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Bocillin FL binding to PBP2b Thr446Ala mutant in laboratory-derived Streptococcus pneumoniae isolate R6


Antimicrob Agents Chemother 54: 4510-2 (2010)


Article DOI: 10.1128/aac.00590-10
BindingDB Entry DOI: 10.7270/Q29W0J91
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 7.47E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae isolate 8882 Bocillin FL binding to PBP2b 443SSNA mutant


Antimicrob Agents Chemother 54: 4510-2 (2010)


Article DOI: 10.1128/aac.00590-10
BindingDB Entry DOI: 10.7270/Q29W0J91
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 7.47E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Bocillin FL binding to PBP2b PBP2b 443SSNA mutant in Streptococcus pneumoniae isolate 8009 harboring E333G, N470K, E476G, T489S, E506D,...


Antimicrob Agents Chemother 54: 4510-2 (2010)


Article DOI: 10.1128/aac.00590-10
BindingDB Entry DOI: 10.7270/Q29W0J91
More data for this
Ligand-Target Pair
Penicillin-binding protein 2B


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
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
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 5.38E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Bocillin FL binding to PBP2b Thr446Ala/Ala-619-Gly mutant in laboratory-derived Streptococcus pneumoniae isolate R6


Antimicrob Agents Chemother 54: 4510-2 (2010)


Article DOI: 10.1128/aac.00590-10
BindingDB Entry DOI: 10.7270/Q29W0J91
More data for this
Ligand-Target Pair
Penicillin binding protein 2'


(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
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 2'


(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
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
Penicillin binding protein 2'


(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
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 2'


(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
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 1.91E+5n/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
Beta-lactamase (TEM-1)


(Escherichia coli)
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
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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2.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair