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Compile Data Set for Download or QSAR

Found 26 hits of ic50 data for polymerid = 5271   
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
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50211276
PNG
(CHEMBL1891894)
Show SMILES CCC1CCCCN1C(=O)n1ncc(n1)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1/C23H26N4O2/c1-2-20-15-9-10-16-26(20)22(28)27-24-17-21(25-27)23(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,29H,2,9-10,15-16H2,1H3
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n/an/a>1n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human APT1


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496629
PNG
(CHEMBL3133031)
Show SMILES CCCCCCCCCC[C@H]1[C@H](CCCCS(=O)(=O)CCCN(C)C)OC1=O
Show InChI InChI=1S/C22H43NO4S/c1-4-5-6-7-8-9-10-11-15-20-21(27-22(20)24)16-12-13-18-28(25,26)19-14-17-23(2)3/h20-21H,4-19H2,1-3H3/t20-,21-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of APT1 (unknown origin)


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50336546
PNG
(CHEMBL1673415 | Palmostatin B)
Show SMILES CCCCCCCCCC[C@H]1[C@H](CCc2ccc(OC)c(OC)c2)OC1=O
Show InChI InChI=1/C23H36O4/c1-4-5-6-7-8-9-10-11-12-19-20(27-23(19)24)15-13-18-14-16-21(25-2)22(17-18)26-3/h14,16-17,19-20H,4-13,15H2,1-3H3/t19-,20-/s2
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n/an/a 5.40n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of APT1 (unknown origin)


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496626
PNG
(CHEMBL1903566)
Show SMILES CC(C)(C)C1CCN(CC1)C(=O)n1ncc(n1)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H30N4O2/c1-24(2,3)19-14-16-28(17-15-19)23(30)29-26-18-22(27-29)25(31,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,31H,14-17H2,1-3H3
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n/an/a 17n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human APT1


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496628
PNG
(CHEMBL3133034)
Show SMILES CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@@H]2N(C1)C(=O)c1cc(ccc1N(CCN)C2=O)C(=O)N[C@@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(=O)OC
Show InChI InChI=1S/C50H81N5O7S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-64(60,61)53-42-35-46-49(58)54(31-30-51)45-28-27-41(34-43(45)48(57)55(46)36-42)47(56)52-44(50(59)62-6)37-63-32-29-40(5)26-22-25-39(4)24-21-23-38(2)3/h23,25,27-29,34,42,44,46,53H,7-22,24,26,30-33,35-37,51H2,1-6H3,(H,52,56)/b39-25+,40-29+/t42-,44-,46-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of APT1 (unknown origin)


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496625
PNG
(CHEMBL3133033)
Show SMILES OC(c1cnn(n1)C(=O)N1CCCCC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H22N4O2/c26-20(24-14-8-3-9-15-24)25-22-16-19(23-25)21(27,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,27H,3,8-9,14-15H2
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n/an/a<30n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human APT1


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50496630
PNG
(CHEMBL3133035)
Show SMILES CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@@H]2N(C1)C(=O)c1cc(ccc1N(CCN)C2=O)C(=O)OC(C)(C)C
Show InChI InChI=1S/C35H58N4O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-46(43,44)37-28-25-31-33(41)38(22-21-36)30-20-19-27(34(42)45-35(2,3)4)24-29(30)32(40)39(31)26-28/h19-20,24,28,31,37H,5-18,21-23,25-26,36H2,1-4H3/t28-,31-/m0/s1
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n/an/a 148n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of APT1 (unknown origin)


Medchemcomm 5: 268-276 (2014)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92717
PNG
(Phenylboronic acid, 8)
Show SMILES OB(O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C6H5BF2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
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n/an/a 510n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50336546
PNG
(CHEMBL1673415 | Palmostatin B)
Show SMILES CCCCCCCCCC[C@H]1[C@H](CCc2ccc(OC)c(OC)c2)OC1=O
Show InChI InChI=1/C23H36O4/c1-4-5-6-7-8-9-10-11-12-19-20(27-23(19)24)15-13-18-14-16-21(25-2)22(17-18)26-3/h14,16-17,19-20H,4-13,15H2,1-3H3/t19-,20-/s2
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n/an/a 670n/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of APT1


Bioorg Med Chem 19: 1376-80 (2011)


Article DOI: 10.1016/j.bmc.2010.11.025
BindingDB Entry DOI: 10.7270/Q2HX1D0X
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM50282567
PNG
(3,4-Dichlorophenyl boronic acid | 3,4-dichloro ben...)
Show SMILES OB(O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
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n/an/a 1.10E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92718
PNG
(Phenylboronic acid, 10)
Show SMILES OB(O)c1cccc(Cl)c1
Show InChI InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
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n/an/a 1.40E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26139
PNG
(1-benzothiophen-2-ylboranediol | 1-benzothiophen-2...)
Show SMILES OB(O)c1cc2ccccc2s1
Show InChI InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
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n/an/a 2.30E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92719
PNG
(Phenylboronic acid, 12)
Show SMILES NCCOB(c1ccccc1)c1cccc(COCc2cccc(c2)B(OCCN)c2ccccc2)c1
Show InChI InChI=1S/C30H34B2N2O3/c33-17-19-36-31(27-11-3-1-4-12-27)29-15-7-9-25(21-29)23-35-24-26-10-8-16-30(22-26)32(37-20-18-34)28-13-5-2-6-14-28/h1-16,21-22H,17-20,23-24,33-34H2
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n/an/a 2.60E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92720
PNG
(Phenylboronic acid, 13)
Show SMILES NCCOB(c1ccccc1)c1ccc(COCc2ccc(cc2)B(OCCN)c2ccccc2)cc1
Show InChI InChI=1S/C30H34B2N2O3/c33-19-21-36-31(27-7-3-1-4-8-27)29-15-11-25(12-16-29)23-35-24-26-13-17-30(18-14-26)32(37-22-20-34)28-9-5-2-6-10-28/h1-18H,19-24,33-34H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92721
PNG
(Phenylboronic acid, 14)
Show SMILES CN(C)CCOB(c1ccccc1)c1cccc(COCc2cccc(c2)B(OCCN(C)C)c2ccccc2)c1
Show InChI InChI=1S/C34H42B2N2O3/c1-37(2)21-23-40-35(31-15-7-5-8-16-31)33-19-11-13-29(25-33)27-39-28-30-14-12-20-34(26-30)36(41-24-22-38(3)4)32-17-9-6-10-18-32/h5-20,25-26H,21-24,27-28H2,1-4H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92722
PNG
(Phenylboronic acid, 15)
Show SMILES OB(O)c1cc(Oc2ccccc2)ccc1I
Show InChI InChI=1S/C12H10BIO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8,15-16H
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n/an/a 3.20E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92723
PNG
(Phenylboronic acid, 16)
Show SMILES COC(=O)c1cc(cc(c1)N(=O)=O)B(O)O
Show InChI InChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92724
PNG
(Phenylboronic acid, 17)
Show SMILES CC(=O)c1cccc(c1)B(O)O
Show InChI InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92725
PNG
(Phenylboronic acid, 18)
Show SMILES OB(O)c1ccc(Cl)cc1
Show InChI InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
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n/an/a 4.60E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92726
PNG
(Phenylboronic acid, 19)
Show SMILES Cc1ccc(Br)c(c1)B(O)O
Show InChI InChI=1S/C7H8BBrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
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n/an/a 6.30E+3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92727
PNG
(Phenylboronic acid, 20)
Show SMILES OB(O)c1cscc1Br
Show InChI InChI=1S/C4H4BBrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2,7-8H
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n/an/a 1.02E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26140
PNG
(1-benzofuran-2-ylboranediol | 1-benzofuran-2-ylbor...)
Show SMILES OB(O)c1cc2ccccc2o1
Show InChI InChI=1S/C8H7BO3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
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n/an/a 1.35E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26996
PNG
(CHEMBL21485 | PhB(OH)2 | Phenyl-boronic acid | Phe...)
Show SMILES OB(O)c1ccccc1
Show InChI InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
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n/an/a 1.48E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26132
PNG
((4-phenylphenyl)boranediol | Phenylboronic Acid, 1...)
Show SMILES OB(O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C12H11BO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14-15H
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n/an/a 1.69E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92728
PNG
(Phenylboronic acid, 7)
Show SMILES OB(c1ccccc1)c1cccc(COCc2cccc(c2)B(O)c2ccccc2)c1
Show InChI InChI=1S/C26H24B2O3/c29-27(23-11-3-1-4-12-23)25-15-7-9-21(17-25)19-31-20-22-10-8-16-26(18-22)28(30)24-13-5-2-6-14-24/h1-18,29-30H,19-20H2
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n/an/a 3.36E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM26137
PNG
((2-phenylphenyl)boranediol | Phenylboronic Acid, 1...)
Show SMILES OB(O)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C12H11BO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,14-15H
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n/an/a>5.00E+4n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair