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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'li' and Initial = 'zf'   
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 TEM


(Escherichia coli)
BDBM50339145
PNG
(CHEMBL1689063 | trans-7-oxo-6-(sulfooxy)-1,6-diaza...)
Show SMILES NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O |r|
Show InChI InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (Human))
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged thymidylate synthase assessed as N5,N10-methylenetetrahydrofolate oxidation to dihydrofolate after 20 mins...


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbapenem-hydrolyzing beta-lactamase KPC


()
BDBM50277665
PNG
(4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl...)
Show SMILES OB1OCc2cc(Oc3ccc(cc3)C#N)ccc12
Show InChI InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2
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n/an/a 670n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Klebsiella pneumoniae KPC-2


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569215
PNG
(CHEMBL4875926)
Show SMILES CN(C)c1ccc(cc1)C1OB(O)c2ccccc12
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n/an/a 730n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569224
PNG
(CHEMBL4879305)
Show SMILES CN(C)c1ccc(cc1)C1OB(O)c2cc3OCOc3cc12
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n/an/a 1.15E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569222
PNG
(CHEMBL4866950)
Show SMILES COc1ccc2B(O)OC(c2c1)c1ccc(cc1)N(C)C
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n/an/a 1.54E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569220
PNG
(CHEMBL4855048)
Show SMILES CN(C)c1ccc(cc1)C1OB(O)c2ccc(Cl)cc12
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n/an/a 1.54E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50434818
PNG
(CHEMBL2387094)
Show SMILES Nc1nc(N)c2cc(CSC(=S)N3CCN(CC3)c3ccc(cc3)[N+]([O-])=O)ccc2n1
Show InChI InChI=1S/C20H21N7O2S2/c21-18-16-11-13(1-6-17(16)23-19(22)24-18)12-31-20(30)26-9-7-25(8-10-26)14-2-4-15(5-3-14)27(28)29/h1-6,11H,7-10,12H2,(H4,21,22,23,24)
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n/an/a 1.61E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50434819
PNG
(CHEMBL2387090)
Show SMILES Nc1nc(N)c2cc(CSC(=S)N3CCN(CC3)c3ccc(F)cc3)ccc2n1
Show InChI InChI=1S/C20H21FN6S2/c21-14-2-4-15(5-3-14)26-7-9-27(10-8-26)20(28)29-12-13-1-6-17-16(11-13)18(22)25-19(23)24-17/h1-6,11H,7-10,12H2,(H4,22,23,24,25)
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n/an/a 2.11E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569216
PNG
(CHEMBL4875825)
Show SMILES CNc1ccc(cc1)C1OB(O)c2ccccc12
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n/an/a 3.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569223
PNG
(CHEMBL4858119)
Show SMILES CN(C)c1ccc(cc1)C1OB(O)c2cc(Cl)ccc12
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n/an/a 4.34E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569204
PNG
(CHEMBL4864824)
Show SMILES OB1OC(c2ccccc12)c1ccccc1
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n/an/a 4.46E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569221
PNG
(CHEMBL4875141)
Show SMILES CN(C)c1ccc(cc1)C1OB(O)c2ccc(F)cc12
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n/an/a 5.68E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50434820
PNG
(CHEMBL2387104)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=S)SCc1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C21H24N6OS2/c1-28-16-5-3-15(4-6-16)26-8-10-27(11-9-26)21(29)30-13-14-2-7-18-17(12-14)19(22)25-20(23)24-18/h2-7,12H,8-11,13H2,1H3,(H4,22,23,24,25)
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n/an/a 5.96E+3n/an/an/an/an/an/a



Capital Normal University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis


Eur J Med Chem 64: 401-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569205
PNG
(CHEMBL4878895)
Show SMILES OB1OC(c2cccs2)c2ccccc12
PDB

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n/an/a 6.97E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569218
PNG
(CHEMBL4856812)
Show SMILES CN(C)c1ccc(cc1)C1OB(O)c2cccc(F)c12
PDB

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n/an/a 2.07E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569217
PNG
(CHEMBL4861373)
Show SMILES OB1OC(c2ccccc12)c1ccc(cc1)N1CCCCC1
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n/an/a 3.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569219
PNG
(CHEMBL4849046)
Show SMILES CNc1ccc(cc1)C1OB(O)c2cccc(F)c12
PDB

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n/an/a 3.79E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569207
PNG
(CHEMBL4861951)
Show SMILES OB1OC(c2ccccc12)c1c[nH]c2ccc(F)cc12
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n/an/a 8.88E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569214
PNG
(CHEMBL4851510)
Show SMILES OB1OC(c2ccc(F)cc12)c1c[nH]c2ccc(Br)cc12
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569213
PNG
(CHEMBL4878058)
Show SMILES OB1OC(c2c[nH]c3ccccc23)c2c1cccc2F
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TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569212
PNG
(CHEMBL4872823)
Show SMILES OB1OC(c2ccccc12)c1cn(Cc2ccccc2)c2ccccc12
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TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569211
PNG
(CHEMBL4864134)
Show SMILES OB1OC(c2ccccc12)c1c[nH]c2ccc(OCc3ccccc3)cc12
PDB

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TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569210
PNG
(CHEMBL4871947)
Show SMILES Cc1ccc2[nH]cc(C3OB(O)c4ccccc34)c2c1
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TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569209
PNG
(CHEMBL4864629)
Show SMILES OB1OC(c2ccccc12)c1c[nH]c2ccc(Br)cc12
PDB

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TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569208
PNG
(CHEMBL4861004)
Show SMILES OB1OC(c2ccccc12)c1c[nH]c2ccc(Cl)cc12
PDB

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TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)
BDBM50569206
PNG
(CHEMBL4875860)
Show SMILES OB1OC(c2c[nH]c3ccccc23)c2ccccc12
PDB

UniProtKB/SwissProt

B.MOAD
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair