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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase' AND taxid = 644   
Target
(Institution)
LigandTarget
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
Beta-lactamase


(Aeromonas hydrophila)
BDBM50322609
PNG
(CHEMBL1170023 | diisopropyl mercapto(phenyl)methyl...)
Show SMILES CC(C)OP(=O)(OC(C)C)C(S)c1ccccc1
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13(18)12-8-6-5-7-9-12/h5-11,13,18H,1-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
250n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322606
PNG
(2-(Sulfanylmethyl)phenylphosphonic acid | CHEMBL11...)
Show SMILES OP(O)(=O)c1ccccc1CS
Show InChI InChI=1S/C7H9O3PS/c8-11(9,10)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2,(H2,8,9,10)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
500n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322602
PNG
(CHEMBL1172743 | alpha-Sulfanyl(4-fluorobenzyl)phos...)
Show SMILES OP(O)(O)C(=S)c1ccc(F)cc1
Show InChI InChI=1S/C7H8FO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322607
PNG
(CHEMBL1173339 | diisopropyl 1-mercaptopropylphosph...)
Show SMILES CCC(S)P(=O)(OC(C)C)OC(C)C
Show InChI InChI=1S/C9H21O3PS/c1-6-9(14)13(10,11-7(2)3)12-8(4)5/h7-9,14H,6H2,1-5H3
PDB
MMDB

UniProtKB/SwissProt

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



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322605
PNG
(CHEMBL1173337 | Diisopropyl 2-(sulfanylmethyl)phen...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1CS
Show InChI InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
MMDB
PDB
Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase


(Aeromonas hydrophila)
BDBM50322612
PNG
(CHEMBL1173797 | alpha-Sulfanyl(2,4-dichlorobenzyl)...)
Show SMILES OP(O)(O)C(=S)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C7H7Cl2O3PS/c8-4-1-2-5(6(9)3-4)7(14)13(10,11)12/h1-3,10-13H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
5.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase


(Aeromonas hydrophila)
BDBM50322604
PNG
(2-mercaptophenylphosphonic acid | CHEMBL1173336)
Show SMILES OP(O)(=O)c1ccccc1S
Show InChI InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
7.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322610
PNG
(CHEMBL1170424 | alpha-Sulfanylbenzylphosphonic aci...)
Show SMILES OP(O)(O)C(=S)c1ccccc1
Show InChI InChI=1S/C7H9O3PS/c8-11(9,10)7(12)6-4-2-1-3-5-6/h1-5,8-11H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.10E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322600
PNG
(CHEMBL1173799 | alpha-Sulfanyl(4-bromobenzyl)phosp...)
Show SMILES OP(O)(O)C(=S)c1ccc(Br)cc1
Show InChI InChI=1S/C7H8BrO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
1.30E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322613
PNG
(CHEMBL1173798 | alpha-Sulfanyl(2-methoxybenzyl)pho...)
Show SMILES COc1ccccc1C(=S)P(O)(O)O
Show InChI InChI=1S/C8H11O4PS/c1-12-7-5-3-2-4-6(7)8(14)13(9,10)11/h2-5,9-11,13H,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
1.50E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322608
PNG
(CHEMBL1172388 | alpha-Sulfanylpropylphosphonic aci...)
Show SMILES CCC(=S)P(O)(O)O
Show InChI InChI=1S/C3H9O3PS/c1-2-3(8)7(4,5)6/h4-7H,2H2,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
1.50E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322601
PNG
(CHEMBL1173800 | alpha-Sulfanyl(4-chlorobenzyl)phos...)
Show SMILES OP(O)(O)C(=S)c1ccc(Cl)cc1
Show InChI InChI=1S/C7H8ClO3PS/c8-6-3-1-5(2-4-6)7(13)12(9,10)11/h1-4,9-12H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
2.40E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322611
PNG
(5-Fluoro-2-sulfanyl-phenylphosphonic acid | CHEMBL...)
Show SMILES OP(O)(=O)c1cc(F)ccc1S
Show InChI InChI=1S/C6H6FO3PS/c7-4-1-2-6(12)5(3-4)11(8,9)10/h1-3,12H,(H2,8,9,10)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
>4.00E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


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


(Aeromonas hydrophila)
BDBM50322603
PNG
(CHEMBL1172387 | diisopropyl 2-mercaptophenylphosph...)
Show SMILES CC(C)OP(=O)(OC(C)C)c1ccccc1S
Show InChI InChI=1S/C12H19O3PS/c1-9(2)14-16(13,15-10(3)4)11-7-5-6-8-12(11)17/h5-10,17H,1-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
>2.50E+5n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


Citation and Details
More data for this
Ligand-Target Pair