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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Penicillin-binding protein' and Ligand = 'BDBM50053180'   
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
Penicillin-binding protein


(Staphylococcus aureus)
BDBM50053180
PNG
(CHEMBL332565 | Sodium; (2S,3S,5R)-3-methyl-4,4,7-t...)
Show SMILES C[C@]1(\C=C/c2cncs2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C12H12N2O5S2/c1-12(3-2-7-5-13-6-20-7)10(11(16)17)14-8(15)4-9(14)21(12,18)19/h2-3,5-6,9-10H,4H2,1H3,(H,16,17)/p-1/b3-2-/t9-,10+,12+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Penicillin-binding protein 4 from Staphylococcus aureus (Schoch).


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair
Penicillin-binding protein


(Staphylococcus aureus)
BDBM50053180
PNG
(CHEMBL332565 | Sodium; (2S,3S,5R)-3-methyl-4,4,7-t...)
Show SMILES C[C@]1(\C=C/c2cncs2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C12H12N2O5S2/c1-12(3-2-7-5-13-6-20-7)10(11(16)17)14-8(15)4-9(14)21(12,18)19/h2-3,5-6,9-10H,4H2,1H3,(H,16,17)/p-1/b3-2-/t9-,10+,12+/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.41E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of 604 Cephalosporin resistant mutants of Penicillin-binding protein 2 from Streptococcus pneumoniae


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair
Penicillin-binding protein


(Staphylococcus aureus)
BDBM50053180
PNG
(CHEMBL332565 | Sodium; (2S,3S,5R)-3-methyl-4,4,7-t...)
Show SMILES C[C@]1(\C=C/c2cncs2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C12H12N2O5S2/c1-12(3-2-7-5-13-6-20-7)10(11(16)17)14-8(15)4-9(14)21(12,18)19/h2-3,5-6,9-10H,4H2,1H3,(H,16,17)/p-1/b3-2-/t9-,10+,12+/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of 503 Cephalosporin resistant mutants of Penicillin-binding protein 2 from Streptococcus pneumoniae


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair
Penicillin-binding protein


(Staphylococcus aureus)
BDBM50053180
PNG
(CHEMBL332565 | Sodium; (2S,3S,5R)-3-methyl-4,4,7-t...)
Show SMILES C[C@]1(\C=C/c2cncs2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C12H12N2O5S2/c1-12(3-2-7-5-13-6-20-7)10(11(16)17)14-8(15)4-9(14)21(12,18)19/h2-3,5-6,9-10H,4H2,1H3,(H,16,17)/p-1/b3-2-/t9-,10+,12+/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.43E+5n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Penicillin-binding protein 2 from Escherichia coli.


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair
Penicillin-binding protein


(Staphylococcus aureus)
BDBM50053180
PNG
(CHEMBL332565 | Sodium; (2S,3S,5R)-3-methyl-4,4,7-t...)
Show SMILES C[C@]1(\C=C/c2cncs2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C12H12N2O5S2/c1-12(3-2-7-5-13-6-20-7)10(11(16)17)14-8(15)4-9(14)21(12,18)19/h2-3,5-6,9-10H,4H2,1H3,(H,16,17)/p-1/b3-2-/t9-,10+,12+/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.43E+5n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Penicillin-binding protein 2 from Staphylococcus aureus (Schoch).


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair
Penicillin-binding protein


(Staphylococcus aureus)
BDBM50053180
PNG
(CHEMBL332565 | Sodium; (2S,3S,5R)-3-methyl-4,4,7-t...)
Show SMILES C[C@]1(\C=C/c2cncs2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C12H12N2O5S2/c1-12(3-2-7-5-13-6-20-7)10(11(16)17)14-8(15)4-9(14)21(12,18)19/h2-3,5-6,9-10H,4H2,1H3,(H,16,17)/p-1/b3-2-/t9-,10+,12+/m1/s1
PDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.86E+5n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Penicillin-binding protein 3 from Staphylococcus aureus (Schoch).


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair
Penicillin-binding protein


(Staphylococcus aureus)
BDBM50053180
PNG
(CHEMBL332565 | Sodium; (2S,3S,5R)-3-methyl-4,4,7-t...)
Show SMILES C[C@]1(\C=C/c2cncs2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C12H12N2O5S2/c1-12(3-2-7-5-13-6-20-7)10(11(16)17)14-8(15)4-9(14)21(12,18)19/h2-3,5-6,9-10H,4H2,1H3,(H,16,17)/p-1/b3-2-/t9-,10+,12+/m1/s1
PDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.86E+5n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Penicillin-binding protein 3 from Staphylococcus aureus (Schoch).


J Med Chem 39: 3712-22 (1996)


Article DOI: 10.1021/jm9601967
BindingDB Entry DOI: 10.7270/Q2ZK5H99
More data for this
Ligand-Target Pair