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Compile Data Set for Download or QSAR

Found 9 hits of kon data for polymerid = 4401,4574,50000327,50000333,50002394,50002758,50003935,50004196,50004283,50004389,50004478   
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
Beta-lactamase


(Enterobacter cloacae)
BDBM50222459
PNG
(CHEMBL140766)
Show SMILES CC(C)C1CN(C(=O)c2ccccc2)S1(=O)=O
Show InChI InChI=1S/C12H15NO3S/c1-9(2)11-8-13(17(11,15)16)12(14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

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

Similars

PubMed
n/an/an/an/an/an/a 0.07007.0n/a



The University of Huddersfield

Curated by ChEMBL


Assay Description
Inhibitor activity against Beta-lactamase, derived from the Gram negative bacteria Enterobacter cloacae at pH 7


Bioorg Med Chem Lett 13: 4489-92 (2003)


BindingDB Entry DOI: 10.7270/Q2FQ9ZTN
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50537179
PNG
(CHEMBL4593963)
Show SMILES OC(=O)C(F)(F)F.NC(=O)CCCCOC(=O)NOC(=O)Oc1ccccc1
Show InChI InChI=1S/C13H16N2O6/c14-11(16)8-4-5-9-19-12(17)15-21-13(18)20-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H2,14,16)(H,15,17)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/an/an/a 20n/an/a



Wesleyan University

Curated by ChEMBL


Assay Description
Irreversible inhibition of Enterobacter cloacae P99 beta-lactamase using cephalothin as substrate by spectrophotometric analysis


Bioorg Med Chem 27: 1430-1436 (2019)


Article DOI: 10.1016/j.bmc.2019.02.023
BindingDB Entry DOI: 10.7270/Q2MK6HFC
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50222458
PNG
(CHEMBL341708)
Show SMILES O=C(N1CCS1(=O)=O)c1ccccc1
Show InChI InChI=1S/C9H9NO3S/c11-9(8-4-2-1-3-5-8)10-6-7-14(10,12)13/h1-5H,6-7H2
PDB
MMDB

UniProtKB/SwissProt

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

Patents


Similars

PubMed
n/an/an/an/an/an/a 1637.0n/a



The University of Huddersfield

Curated by ChEMBL


Assay Description
Inhibitor activity against Beta-lactamase, derived from the Gram negative bacteria Enterobacter cloacae at pH 7


Bioorg Med Chem Lett 13: 4489-92 (2003)


BindingDB Entry DOI: 10.7270/Q2FQ9ZTN
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50537175
PNG
(CHEMBL4520276)
Show SMILES N[C@H](Cc1ccc(OC(=O)NOC(=O)Oc2ccccc2)cc1)C(O)=O |r|
Show InChI InChI=1S/C17H16N2O7/c18-14(15(20)21)10-11-6-8-13(9-7-11)24-16(22)19-26-17(23)25-12-4-2-1-3-5-12/h1-9,14H,10,18H2,(H,19,22)(H,20,21)/t14-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/an/an/a 180n/an/a



Wesleyan University

Curated by ChEMBL


Assay Description
Irreversible inhibition of Enterobacter cloacae P99 beta-lactamase using cephalothin as substrate by spectrophotometric analysis


Bioorg Med Chem 27: 1430-1436 (2019)


Article DOI: 10.1016/j.bmc.2019.02.023
BindingDB Entry DOI: 10.7270/Q2MK6HFC
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50537177
PNG
(CHEMBL4583358)
Show SMILES CCCCOC(=O)NOC(=O)Oc1ccccc1
Show InChI InChI=1S/C12H15NO5/c1-2-3-9-16-11(14)13-18-12(15)17-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,13,14)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/an/an/a 1.10E+3n/an/a



Wesleyan University

Curated by ChEMBL


Assay Description
Irreversible inhibition of Enterobacter cloacae P99 beta-lactamase using cephalothin as substrate by spectrophotometric analysis


Bioorg Med Chem 27: 1430-1436 (2019)


Article DOI: 10.1016/j.bmc.2019.02.023
BindingDB Entry DOI: 10.7270/Q2MK6HFC
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50537174
PNG
(CHEMBL4514634)
Show SMILES O=C(NOC(=O)Oc1ccccc1)OCCc1ccccc1
Show InChI InChI=1S/C16H15NO5/c18-15(20-12-11-13-7-3-1-4-8-13)17-22-16(19)21-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/an/an/a 1.40E+3n/an/a



Wesleyan University

Curated by ChEMBL


Assay Description
Irreversible inhibition of Enterobacter cloacae P99 beta-lactamase using cephalothin as substrate by spectrophotometric analysis


Bioorg Med Chem 27: 1430-1436 (2019)


Article DOI: 10.1016/j.bmc.2019.02.023
BindingDB Entry DOI: 10.7270/Q2MK6HFC
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50537173
PNG
(CHEMBL4582529)
Show SMILES O=C(NOC(=O)Oc1ccccc1)OCc1ccccc1
Show InChI InChI=1S/C15H13NO5/c17-14(19-11-12-7-3-1-4-8-12)16-21-15(18)20-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17)
PDB
MMDB

UniProtKB/SwissProt

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



Wesleyan University

Curated by ChEMBL


Assay Description
Irreversible inhibition of Enterobacter cloacae P99 beta-lactamase using cephalothin as substrate by spectrophotometric analysis


Bioorg Med Chem 27: 1430-1436 (2019)


Article DOI: 10.1016/j.bmc.2019.02.023
BindingDB Entry DOI: 10.7270/Q2MK6HFC
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50537178
PNG
(CHEMBL4594060)
Show SMILES OC(=O)CCCCOC(=O)NOC(=O)Oc1ccccc1
Show InChI InChI=1S/C13H15NO7/c15-11(16)8-4-5-9-19-12(17)14-21-13(18)20-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,17)(H,15,16)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/an/an/a 8.50E+3n/an/a



Wesleyan University

Curated by ChEMBL


Assay Description
Irreversible inhibition of Enterobacter cloacae P99 beta-lactamase using cephalothin as substrate by spectrophotometric analysis


Bioorg Med Chem 27: 1430-1436 (2019)


Article DOI: 10.1016/j.bmc.2019.02.023
BindingDB Entry DOI: 10.7270/Q2MK6HFC
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50537176
PNG
(CHEMBL4535968)
Show SMILES N[C@H](CCCOC(=O)NOC(=O)Oc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C13H16N2O7/c14-10(11(16)17)7-4-8-20-12(18)15-22-13(19)21-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,14H2,(H,15,18)(H,16,17)/t10-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/an/an/a 1.60E+4n/an/a



Wesleyan University

Curated by ChEMBL


Assay Description
Irreversible inhibition of Enterobacter cloacae P99 beta-lactamase using cephalothin as substrate by spectrophotometric analysis


Bioorg Med Chem 27: 1430-1436 (2019)


Article DOI: 10.1016/j.bmc.2019.02.023
BindingDB Entry DOI: 10.7270/Q2MK6HFC
More data for this
Ligand-Target Pair