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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'wang' and Initial = 'bl'   
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
Ketol-acid reductoisomerase


(Escherichia coli)
BDBM82145
PNG
(N-hydroxy-N-isopropyloxamate, IpOHA)
Show SMILES CC(C)N(O)C(=O)C([O-])=O
Show InChI InChI=1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)/p-1
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2.75E+3 -32.3n/an/an/an/an/a8.030



Nankai University



Assay Description
Inhibition of E. coli KARI (ketol-acid reductoisomerase) is time dependent, and activity was measured by the decrease in A340 at 30 C in solutions co...


Chem Biol Drug Des 75: 228-32 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00924.x
BindingDB Entry DOI: 10.7270/Q2BV7F45
More data for this
Ligand-Target Pair
Ketol-acid reductoisomerase


(Escherichia coli)
BDBM82144
PNG
(Cyclopropane, 5)
Show SMILES NC(=O)C1(CC1)C(O)=O
Show InChI InChI=1S/C5H7NO3/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H2,6,7)(H,8,9)
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3.12E+4 -26.2n/an/an/an/an/a8.030



Nankai University



Assay Description
Inhibition of E. coli KARI (ketol-acid reductoisomerase) is time dependent, and activity was measured by the decrease in A340 at 30 C in solutions co...


Chem Biol Drug Des 75: 228-32 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00924.x
BindingDB Entry DOI: 10.7270/Q2BV7F45
More data for this
Ligand-Target Pair
Ketol-acid reductoisomerase


(Escherichia coli)
BDBM82142
PNG
(Cyclopropane, 3)
Show SMILES OC(=O)C1(CC1)C(O)=O
Show InChI InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
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7.66E+4 -23.9n/an/an/an/an/a8.030



Nankai University



Assay Description
Inhibition of E. coli KARI (ketol-acid reductoisomerase) is time dependent, and activity was measured by the decrease in A340 at 30 C in solutions co...


Chem Biol Drug Des 75: 228-32 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00924.x
BindingDB Entry DOI: 10.7270/Q2BV7F45
More data for this
Ligand-Target Pair
Ketol-acid reductoisomerase


(Escherichia coli)
BDBM82143
PNG
(Cyclopropane, 4)
Show SMILES OC(=O)C1(CC1)C#N
Show InChI InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
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9.53E+4 -23.3n/an/an/an/an/a8.030



Nankai University



Assay Description
Inhibition of E. coli KARI (ketol-acid reductoisomerase) is time dependent, and activity was measured by the decrease in A340 at 30 C in solutions co...


Chem Biol Drug Des 75: 228-32 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00924.x
BindingDB Entry DOI: 10.7270/Q2BV7F45
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441970
PNG
(US10647700, Compound 24)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCN(CC2)C(=O)OC(C)(C)C)cc1
Show InChI InChI=1S/C40H53N5O5/c1-8-45(38(48)31-11-9-10-12-31)35-23-32(22-33(28(35)4)36(46)41-24-34-26(2)21-27(3)42-37(34)47)30-15-13-29(14-16-30)25-43-17-19-44(20-18-43)39(49)50-40(5,6)7/h13-16,21-23,31H,8-12,17-20,24-25H2,1-7H3,(H,41,46)(H,42,47)
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n/an/a 16n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441969
PNG
(US10647700, Compound 23)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCN(CC)CC2)cc1
Show InChI InChI=1S/C37H49N5O3/c1-6-40-16-18-41(19-17-40)24-28-12-14-29(15-13-28)31-21-32(35(43)38-23-33-25(3)20-26(4)39-36(33)44)27(5)34(22-31)42(7-2)37(45)30-10-8-9-11-30/h12-15,20-22,30H,6-11,16-19,23-24H2,1-5H3,(H,38,43)(H,39,44)
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n/an/a 20n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441971
PNG
(US10647700, Compound 25)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCNCC2)cc1
Show InChI InChI=1S/C35H45N5O3/c1-5-40(35(43)28-8-6-7-9-28)32-20-29(27-12-10-26(11-13-27)22-39-16-14-36-15-17-39)19-30(25(32)4)33(41)37-21-31-23(2)18-24(3)38-34(31)42/h10-13,18-20,28,36H,5-9,14-17,21-22H2,1-4H3,(H,37,41)(H,38,42)
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n/an/a 23n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441968
PNG
(US10647700, Compound 22)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C36H44N4O5/c1-5-40(36(44)28-8-6-7-9-28)32-21-29(27-12-10-26(11-13-27)19-33(41)39-14-16-45-17-15-39)20-30(25(32)4)34(42)37-22-31-23(2)18-24(3)38-35(31)43/h10-13,18,20-21,28H,5-9,14-17,19,22H2,1-4H3,(H,37,42)(H,38,43)
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n/an/a 29n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441962
PNG
(US10647700, Compound 16)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C33H41N5O4/c1-5-38(33(41)24-8-6-7-9-24)29-18-26(25-10-11-30(34-19-25)37-12-14-42-15-13-37)17-27(23(29)4)31(39)35-20-28-21(2)16-22(3)36-32(28)40/h10-11,16-19,24H,5-9,12-15,20H2,1-4H3,(H,35,39)(H,36,40)
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n/an/a 58.6n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441960
PNG
(US10647700, Compound 14)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(nc1)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C36H48N6O3/c1-7-42(36(45)26-10-8-9-11-26)32-20-28(27-12-13-33(37-21-27)41-16-14-29(15-17-41)40(5)6)19-30(25(32)4)34(43)38-22-31-23(2)18-24(3)39-35(31)44/h12-13,18-21,26,29H,7-11,14-17,22H2,1-6H3,(H,38,43)(H,39,44)
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n/an/a 75n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441961
PNG
(US10647700, Compound 15)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(nc1)N1CCN(CC2CC2)CC1
Show InChI InChI=1S/C37H48N6O3/c1-5-43(37(46)28-8-6-7-9-28)33-20-30(19-31(26(33)4)35(44)39-22-32-24(2)18-25(3)40-36(32)45)29-12-13-34(38-21-29)42-16-14-41(15-17-42)23-27-10-11-27/h12-13,18-21,27-28H,5-11,14-17,22-23H2,1-4H3,(H,39,44)(H,40,45)
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n/an/a 80.6n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441966
PNG
(US10647700, Compound 20)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C35H42N4O5/c1-5-39(35(43)26-8-6-7-9-26)31-20-28(25-10-12-27(13-11-25)34(42)38-14-16-44-17-15-38)19-29(24(31)4)32(40)36-21-30-22(2)18-23(3)37-33(30)41/h10-13,18-20,26H,5-9,14-17,21H2,1-4H3,(H,36,40)(H,37,41)
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n/an/a 103n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441967
PNG
(US10647700, Compound 21)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C34H42N4O4/c1-5-38(34(41)26-8-6-7-9-26)31-20-27(25-10-12-28(13-11-25)37-14-16-42-17-15-37)19-29(24(31)4)32(39)35-21-30-22(2)18-23(3)36-33(30)40/h10-13,18-20,26H,5-9,14-17,21H2,1-4H3,(H,35,39)(H,36,40)
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n/an/a 103n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
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n/an/a 121n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EZH2(Y641F)


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US10647700, Compound EPZ...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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n/an/a 219n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441965
PNG
(US10647700, Compound 19)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(C#N)c(F)c1
Show InChI InChI=1S/C31H33FN4O3/c1-5-36(31(39)21-8-6-7-9-21)28-15-24(22-10-11-23(16-33)27(32)14-22)13-25(20(28)4)29(37)34-17-26-18(2)12-19(3)35-30(26)38/h10-15,21H,5-9,17H2,1-4H3,(H,34,37)(H,35,38)
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n/an/a 220n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441963
PNG
(US10647700, Compound 17)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccnc(c1)N1CCN(C)CC1
Show InChI InChI=1S/C34H44N6O3/c1-6-40(34(43)25-9-7-8-10-25)30-19-27(26-11-12-35-31(20-26)39-15-13-38(5)14-16-39)18-28(24(30)4)32(41)36-21-29-22(2)17-23(3)37-33(29)42/h11-12,17-20,25H,6-10,13-16,21H2,1-5H3,(H,36,41)(H,37,42)
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n/an/a 444n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM441964
PNG
(US10647700, Compound 18)
Show SMILES CCN(C(=O)C1CCCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(nc1)N1CCN(CC1)C(C)C
Show InChI InChI=1S/C36H48N6O3/c1-7-42(36(45)27-10-8-9-11-27)32-20-29(28-12-13-33(37-21-28)41-16-14-40(15-17-41)23(2)3)19-30(26(32)6)34(43)38-22-31-24(4)18-25(5)39-35(31)44/h12-13,18-21,23,27H,7-11,14-17,22H2,1-6H3,(H,38,43)(H,39,44)
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n/an/a 515n/an/an/an/an/an/a



TARAPEUTICS SCIENCE INC.

US Patent


Assay Description
Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary s...


US Patent US10647700 (2020)

More data for this
Ligand-Target Pair