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Compile Data Set for Download or QSAR

Found 174 hits with Last Name = 'ushiyama' and Initial = 'f'   
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
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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Article
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n/an/a 0.177n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-9 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554205
PNG
(CHEMBL4757242)
Show SMILES CCCCCN(C)Cc1cc(ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O)C(O)=O
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n/an/a 0.210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554208
PNG
(CHEMBL4784687)
Show SMILES OC(=O)C(F)(F)F.CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CNC3CCCCC3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.260n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554207
PNG
(CHEMBL4758336)
Show SMILES Cl.CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(CCO)C3CCCCC3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.290n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554204
PNG
(CHEMBL4743844)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN3CCCCC3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.310n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554200
PNG
(CHEMBL4764566)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
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n/an/a 0.360n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 0.422n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-2 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554197
PNG
(CHEMBL4776319)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3)C(=O)NS(=O)(=O)N(C)C)c(=O)[nH]c12
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n/an/a 0.430n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554219
PNG
(CHEMBL4798551)
Show SMILES OC=O.CNc1cc(F)cc2c(NCCCN)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.520n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554203
PNG
(CHEMBL4779288)
Show SMILES Cl.CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(C)C3CCCCC3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.530n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554210
PNG
(CHEMBL4757030)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(CC(O)=O)C3CCCCC3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.570n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554202
PNG
(CHEMBL4762067)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(C)C3CC3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554220
PNG
(CHEMBL4764515)
Show SMILES OC=O.CNc1cc(F)cc2c(NCC3CNC3)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.660n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554206
PNG
(CHEMBL4798088)
Show SMILES CCCCCN(CCCCC)Cc1cc(ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O)C(O)=O
PDB
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554217
PNG
(CHEMBL4776836)
Show SMILES OC=O.CNc1cc(F)cc2c(NCCN)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.940n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554199
PNG
(CHEMBL4763869)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3cnc(nc3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 0.950n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554225
PNG
(CHEMBL4744156)
Show SMILES CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
PDB
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PubMed
n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554223
PNG
(CHEMBL4741723)
Show SMILES OC=O.CNc1cc(F)cc2c(NCC3CCNCC3)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554214
PNG
(CHEMBL4755340)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(CO)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12
PDB
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554229
PNG
(CHEMBL4776589)
Show SMILES CNc1cccc2cc(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554213
PNG
(CHEMBL4755858)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(CO)cc3CN(C)C3CCCCC3)c(=O)[nH]c12
PDB
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554198
PNG
(CHEMBL4740347)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(O)=O)c(O)c3)c(=O)[nH]c12
PDB
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554218
PNG
(CHEMBL4779138)
Show SMILES OC=O.CNCCNc1c(C(=O)Nc2ccc(cc2)C(O)=O)c(=O)[nH]c2c(NC)cc(F)cc12
PDB
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554222
PNG
(CHEMBL4792659)
Show SMILES OC=O.CNc1cc(F)cc2c(NCC3(N)CCC3)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
PDB
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n/an/a 2.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554212
PNG
(CHEMBL4743542)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(C)C3CCCCC3)C(N)=O)c(=O)[nH]c12
PDB
MMDB

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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554226
PNG
(CHEMBL4740882)
Show SMILES CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(cc3)C(=O)NS(=O)(=O)N(C)C)c(=O)[nH]c12
PDB
MMDB

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n/an/a 2.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554221
PNG
(CHEMBL4744595)
Show SMILES OC=O.CNc1cc(F)cc2c(N[C@@H]3C[C@H](N)C3)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12 |r,wU:13.11,15.14,(34.6,-13.1,;33.26,-13.88,;33.26,-15.42,;26.62,-4.17,;27.96,-4.94,;27.96,-6.48,;26.64,-7.25,;26.63,-8.79,;25.3,-9.56,;27.97,-9.56,;29.31,-8.8,;30.65,-9.56,;30.65,-11.1,;29.32,-11.88,;27.84,-11.48,;27.44,-12.96,;26.11,-13.74,;28.93,-13.36,;31.99,-8.79,;33.33,-9.55,;33.33,-11.09,;34.66,-8.78,;36,-9.54,;35.99,-11.09,;37.33,-11.85,;38.66,-11.08,;38.65,-9.53,;37.32,-8.77,;40,-11.84,;41.33,-11.07,;40,-13.38,;31.99,-7.23,;33.32,-6.46,;30.64,-6.45,;29.3,-7.24,)|
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n/an/a 2.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554211
PNG
(CHEMBL4755574)
Show SMILES OC(=O)C(F)(F)F.CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3CN(CCN)C3CCCCC3)C(O)=O)c(=O)[nH]c12
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n/an/a 3.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549085
PNG
(CHEMBL4752810)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(CCCO)cc1 |r|
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549082
PNG
(CHEMBL4763699)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OC2CN(CCO)C2)cc1 |r|
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554228
PNG
(CHEMBL4746606)
Show SMILES CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(cc3CN3CCCCC3)C(=O)NS(=O)(=O)N(C)C)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549081
PNG
(CHEMBL4779477)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OCCCNC2COC2)cc1 |r|
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n/an/a 4.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554201
PNG
(CHEMBL4742654)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3)C(=O)N(C)CCN3CCOCC3)c(=O)[nH]c12
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n/an/a 6.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549083
PNG
(CHEMBL4798463)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OCCCNCCN)cc1 |r|
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TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554195
PNG
(CHEMBL4798676)
Show SMILES CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3)C(=O)NCCN3CCOCC3)c(=O)[nH]c12
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n/an/a 7.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554227
PNG
(CHEMBL4749549)
Show SMILES OC(=O)C(F)(F)F.CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(cc3CN3CCCCC3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549086
PNG
(CHEMBL4795002)
Show SMILES CC(O)c1nccn1Cc1cc(on1)C#Cc1ccc(CCCO)cc1
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554196
PNG
(CHEMBL4798476)
Show SMILES Cl.CNc1cc(F)cc2cc(C(=O)Nc3ccc(cc3)C(=O)NCCN)c(=O)[nH]c12
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM242568
PNG
(US9422240, 1-378)
Show SMILES CC(C)c1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(O)=O)C3=O)cn2)cc1 |t:17|
Show InChI InChI=1S/C23H25N3O6/c1-14(2)16-4-6-17(7-5-16)32-19-8-3-15(11-24-19)13-26-10-9-18(27)21(23(26)31)22(30)25-12-20(28)29/h3-8,11,14,27H,9-10,12-13H2,1-2H3,(H,25,30)(H,28,29)
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n/an/a 14n/an/an/an/a7.5n/a



TAISHO PHARMACEUTICAL CO., LTD

US Patent


Assay Description
The enzyme and the substrate were each diluted with a 50 mM tris-hydrochloric acid buffer (pH 7.5) containing 12.5 mM KCl, 3.75 mM MgCl2, 25 μM ...


US Patent US9422240 (2016)


BindingDB Entry DOI: 10.7270/Q24B307K
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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Article
PubMed
n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-3 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM242554
PNG
(US9422240, 1-296)
Show SMILES OC(=O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(cc3)C3CC3)nc2)C1=O |c:7|
Show InChI InChI=1S/C23H23N3O6/c27-18-9-10-26(23(31)21(18)22(30)25-12-20(28)29)13-14-1-8-19(24-11-14)32-17-6-4-16(5-7-17)15-2-3-15/h1,4-8,11,15,27H,2-3,9-10,12-13H2,(H,25,30)(H,28,29)
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n/an/a 15n/an/an/an/a7.5n/a



TAISHO PHARMACEUTICAL CO., LTD

US Patent


Assay Description
The enzyme and the substrate were each diluted with a 50 mM tris-hydrochloric acid buffer (pH 7.5) containing 12.5 mM KCl, 3.75 mM MgCl2, 25 μM ...


US Patent US9422240 (2016)


BindingDB Entry DOI: 10.7270/Q24B307K
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM242567
PNG
(US9422240, 1-377)
Show SMILES CCCc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(O)=O)C3=O)cn2)cc1 |t:17|
Show InChI InChI=1S/C23H25N3O6/c1-2-3-15-4-7-17(8-5-15)32-19-9-6-16(12-24-19)14-26-11-10-18(27)21(23(26)31)22(30)25-13-20(28)29/h4-9,12,27H,2-3,10-11,13-14H2,1H3,(H,25,30)(H,28,29)
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n/an/a 15n/an/an/an/a7.5n/a



TAISHO PHARMACEUTICAL CO., LTD

US Patent


Assay Description
The enzyme and the substrate were each diluted with a 50 mM tris-hydrochloric acid buffer (pH 7.5) containing 12.5 mM KCl, 3.75 mM MgCl2, 25 μM ...


US Patent US9422240 (2016)


BindingDB Entry DOI: 10.7270/Q24B307K
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50554224
PNG
(CHEMBL4743075)
Show SMILES OC=O.CNc1cc(F)cc2c(NCCN3CCOCC3)c(C(=O)Nc3ccc(cc3)C(O)=O)c(=O)[nH]c12
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TBA

Assay Description
Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115776
BindingDB Entry DOI: 10.7270/Q2W66QFJ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50478376
PNG
(BB-78485 | CHEMBL261713)
Show SMILES ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-2 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM242563
PNG
(US9422240, 1-366)
Show SMILES Cc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(O)=O)C3=O)cn2)cc1Cl |t:15|
Show InChI InChI=1S/C21H20ClN3O6/c1-12-2-4-14(8-15(12)22)31-17-5-3-13(9-23-17)11-25-7-6-16(26)19(21(25)30)20(29)24-10-18(27)28/h2-5,8-9,26H,6-7,10-11H2,1H3,(H,24,29)(H,27,28)
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n/an/a 19n/an/an/an/a7.5n/a



TAISHO PHARMACEUTICAL CO., LTD

US Patent


Assay Description
The enzyme and the substrate were each diluted with a 50 mM tris-hydrochloric acid buffer (pH 7.5) containing 12.5 mM KCl, 3.75 mM MgCl2, 25 μM ...


US Patent US9422240 (2016)


BindingDB Entry DOI: 10.7270/Q24B307K
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM242526
PNG
(US9422240, 1-4)
Show SMILES OC1=C(C(=O)NCC([O-])=O)C(=O)N(Cc2ccc(Oc3ccc(Cl)cc3)nc2)CC1 |c:1|
Show InChI InChI=1S/C20H18ClN3O6/c21-13-2-4-14(5-3-13)30-16-6-1-12(9-22-16)11-24-8-7-15(25)18(20(24)29)19(28)23-10-17(26)27/h1-6,9,25H,7-8,10-11H2,(H,23,28)(H,26,27)/p-1
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n/an/a 19n/an/an/an/a7.5n/a



TAISHO PHARMACEUTICAL CO., LTD

US Patent


Assay Description
The enzyme and the substrate were each diluted with a 50 mM tris-hydrochloric acid buffer (pH 7.5) containing 12.5 mM KCl, 3.75 mM MgCl2, 25 μM ...


US Patent US9422240 (2016)


BindingDB Entry DOI: 10.7270/Q24B307K
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549079
PNG
(CHEMBL4747965)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OCC(N)(CO)CO)cc1 |r|
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549087
PNG
(CHEMBL4750316)
Show SMILES CC(O)c1nccn1Cc1cc(on1)C#Cc1ccccc1
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n/an/a 21n/an/an/an/an/an/a


TBA

Assay Description
Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM242577
PNG
(US9422240, 1-443)
Show SMILES OC(=O)CNC(=O)C1=C(O)CCN(Cc2cnc(Oc3ccc(cc3)C3CC3)cn2)C1=O |c:7|
Show InChI InChI=1S/C22H22N4O6/c27-17-7-8-26(22(31)20(17)21(30)25-11-19(28)29)12-15-9-24-18(10-23-15)32-16-5-3-14(4-6-16)13-1-2-13/h3-6,9-10,13,27H,1-2,7-8,11-12H2,(H,25,30)(H,28,29)
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n/an/a 21n/an/an/an/a7.5n/a



TAISHO PHARMACEUTICAL CO., LTD

US Patent


Assay Description
The enzyme and the substrate were each diluted with a 50 mM tris-hydrochloric acid buffer (pH 7.5) containing 12.5 mM KCl, 3.75 mM MgCl2, 25 μM ...


US Patent US9422240 (2016)


BindingDB Entry DOI: 10.7270/Q24B307K
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549102
PNG
(CHEMBL4743193)
Show SMILES N[C@H](CO)C(=O)N1CCC(Cc2ccc(cc2)C#Cc2ccc(CO)cc2)CC1 |r|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
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