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Compile Data Set for Download or QSAR

Found 10 hits of ki data for polymerid = 50000333,50005178   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-lactamase


(Staphylococcus aureus)
BDBM39816
PNG
(Acylglycineboronic acid, 15)
Show SMILES CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(S)n1)C([O-])=O
Show InChI InChI=1S/C10H14BN3O6S2/c1-10(2,8(16)17)20-14-6(5-3-22-9(21)13-5)7(15)12-4-11(18)19/h3,18-19H,4H2,1-2H3,(H,12,15)(H,13,21)(H,16,17)/p-1/b14-6+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
390n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM39856
PNG
(Amide and sulfonamide derivatives, 41)
Show SMILES OB(O)c1cccc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3ccc(cc3)C(O)=O)c2)c1
Show InChI InChI=1S/C19H17BN2O8S2/c23-19(24)13-7-9-17(10-8-13)31(27,28)22-16-5-2-6-18(12-16)32(29,30)21-15-4-1-3-14(11-15)20(25)26/h1-12,21-22,25-26H,(H,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
2.00E+3n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Inhibition assay against beta lactamase enzymes.


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM39849
PNG
(Amide and sulfonamide derivatives, 33)
Show SMILES OB(O)c1cccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2cccc(c2)B(O)O)c1
Show InChI InChI=1S/C18H18B2N2O8S2/c23-19(24)13-4-1-6-15(10-13)21-31(27,28)17-8-3-9-18(12-17)32(29,30)22-16-7-2-5-14(11-16)20(25)26/h1-12,21-26H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
3.20E+3n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Inhibition assay against beta lactamase enzymes.


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM50115621
PNG
((2-(thiophen-2-yl)acetamido)methylboronic acid | A...)
Show SMILES OB(O)CNC(=O)Cc1cccs1
Show InChI InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
PubMed
6.50E+3n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM50115620
PNG
(3-(2-Chloro-phenyl)-5-methyl-2,3-dihydro-isoxazole...)
Show SMILES Cc1onc(c1C(=O)NCB(O)O)-c1ccccc1Cl
Show InChI InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PubMed
6.80E+3n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM39809
PNG
(Acylglycineboronic acid, 6)
Show SMILES OB(O)CNC(=O)Cc1ccccc1
Show InChI InChI=1S/C9H12BNO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PubMed
1.38E+4n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM39808
PNG
(Acylglycineboronic acid, 3)
Show SMILES OB(O)CNC=O
Show InChI InChI=1S/C2H6BNO3/c5-2-4-1-3(6)7/h2,6-7H,1H2,(H,4,5)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PubMed
3.80E+4n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM50202233
PNG
(Acylglycineboronic acid, 5 | CHEMBL227673 | acetam...)
Show SMILES CC(=O)NCB(O)O
Show InChI InChI=1S/C3H8BNO3/c1-3(6)5-2-4(7)8/h7-8H,2H2,1H3,(H,5,6)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
1.62E+5n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM39817
PNG
(Boric acid | Boronic Acid)
Show InChI InChI=1S/BH3O3/c2-1(3)4/h2-4H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem
PubMed
1.50E+6n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM39818
PNG
(Methylboronic Acid)
Show InChI InChI=1S/CH5BO2/c1-2(3)4/h3-4H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PubMed
2.50E+6n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Citation and Details
More data for this
Ligand-Target Pair