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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 7893   
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
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223192
PNG
(PT444)
Show SMILES CCc1ccc(Oc2ccccc2C#N)c(O)c1
Show InChI InChI=1S/C15H13NO2/c1-2-11-7-8-15(13(17)9-11)18-14-6-4-3-5-12(14)10-16/h3-9,17H,2H2,1H3
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0.510 -53.0n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM97444
PNG
(PT443)
Show SMILES Oc1cc(Br)ccc1Oc1ccccc1C#N
Show InChI InChI=1S/C13H8BrNO2/c14-10-5-6-13(11(16)7-10)17-12-4-2-1-3-9(12)8-15/h1-7,16H
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1 -51.4n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223186
PNG
(PT406)
Show SMILES CCc1cc(O)c(Oc2ccccc2Cl)cc1F
Show InChI InChI=1S/C14H12ClFO2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3
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3 -48.6n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM50399411
PNG
(CHEMBL2178304 | PT405)
Show SMILES CCc1cc(O)c(Oc2ccccc2F)cc1F
Show InChI InChI=1S/C14H12F2O2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3
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4 -47.9n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM97445
PNG
(PT119)
Show SMILES CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
Show InChI InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
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15 -44.7n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM190650
PNG
(LOX inhibitor, MLS000545091 | PT91)
Show SMILES CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1
Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2
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25 -43.4n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM50399412
PNG
(CHEMBL2178303 | PT411)
Show SMILES CCc1cc(O)c(Oc2ccccc2)cc1F
Show InChI InChI=1S/C14H13FO2/c1-2-10-8-13(16)14(9-12(10)15)17-11-6-4-3-5-7-11/h3-9,16H,2H2,1H3
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31 -42.9n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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32 -42.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223189
PNG
(PT403)
Show SMILES CCc1cc(O)c(Oc2ccc(N)cc2Cl)cc1F
Show InChI InChI=1S/C14H13ClFNO2/c1-2-8-5-12(18)14(7-11(8)16)19-13-4-3-9(17)6-10(13)15/h3-7,18H,2,17H2,1H3
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32 -42.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM16294
PNG
(2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...)
Show SMILES CCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C14H14O2/c1-2-11-8-9-14(13(15)10-11)16-12-6-4-3-5-7-12/h3-10,15H,2H2,1H3
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32 -42.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223193
PNG
(PT409)
Show SMILES CCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C14H13NO4/c1-2-10-7-8-14(12(16)9-10)19-13-6-4-3-5-11(13)15(17)18/h3-9,16H,2H2,1H3
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44 -42.0n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM50443007
PNG
(CHEMBL1236225 | PT70)
Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3
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48 -41.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223191
PNG
(PT408)
Show SMILES CCc1cc(O)c(Oc2cccnc2C)cc1F
Show InChI InChI=1S/C14H14FNO2/c1-3-10-7-12(17)14(8-11(10)15)18-13-5-4-6-16-9(13)2/h4-8,17H,3H2,1-2H3
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55 -41.4n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223195
PNG
(PT401)
Show SMILES CCCCCCc1cc(O)c(Oc2ccccc2C)cc1F
Show InChI InChI=1S/C19H23FO2/c1-3-4-5-6-10-15-12-17(21)19(13-16(15)20)22-18-11-8-7-9-14(18)2/h7-9,11-13,21H,3-6,10H2,1-2H3
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55 -41.4n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223187
PNG
(PT412)
Show SMILES CCc1cc(O)c(Oc2ccccc2[N+]([O-])=O)cc1F
Show InChI InChI=1S/C14H12FNO4/c1-2-9-7-12(17)14(8-10(9)15)20-13-6-4-3-5-11(13)16(18)19/h3-8,17H,2H2,1H3
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58 -41.3n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM190651
PNG
(LOX inhibitor, 5 | PT113)
Show SMILES CCCCCCc1ccc(Oc2ccccc2F)c(O)c1
Show InChI InChI=1S/C18H21FO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3
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105 -39.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223196
PNG
(PT417)
Show SMILES CCCCCCc1cc(O)c(Oc2ccccc2Cl)cc1F
Show InChI InChI=1S/C18H20ClFO2/c1-2-3-4-5-8-13-11-16(21)18(12-15(13)20)22-17-10-7-6-9-14(17)19/h6-7,9-12,21H,2-5,8H2,1H3
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130 -39.3n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM16297
PNG
(5-Hexyl-2-phenoxy-phenol | 5-hexyl-2-phenoxylpheno...)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3
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138 -39.2n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223190
PNG
(PT404)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F
Show InChI InChI=1S/C14H11ClFNO4/c1-2-8-5-12(18)14(7-11(8)16)21-13-4-3-9(17(19)20)6-10(13)15/h3-7,18H,2H2,1H3
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153 -38.9n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223188
PNG
(PT407)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2)[N+]([O-])=O)cc1F
Show InChI InChI=1S/C14H12FNO4/c1-2-9-7-13(17)14(8-12(9)15)20-11-5-3-10(4-6-11)16(18)19/h3-8,17H,2H2,1H3
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156 -38.9n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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158 -38.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM50399407
PNG
(CHEMBL2178284 | MUT056399)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F
Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)
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405 -36.5n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Burkholderia pseudomallei)
BDBM223194
PNG
(PT400)
Show SMILES CCCCCCc1cc(O)c(Oc2ccccc2)cc1F
Show InChI InChI=1S/C18H21FO2/c1-2-3-4-6-9-14-12-17(20)18(13-16(14)19)21-15-10-7-5-8-11-15/h5,7-8,10-13,20H,2-4,6,9H2,1H3
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1.13E+3 -33.9n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair