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Compile Data Set for Download or QSAR

Found 1170 hits with Last Name = 'woolford' and Initial = 'aj'   
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
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.0350n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in whole human plasma pre-incubated for 15 mins before 2-thio-PAF substrate addition


J Med Chem 59: 10738-10749 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01427
BindingDB Entry DOI: 10.7270/Q27946ND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.0490n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00212
BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.0490n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 pre-incubated for 30 mins before PED6 fluorogenic substrate


J Med Chem 59: 10738-10749 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01427
BindingDB Entry DOI: 10.7270/Q27946ND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182422
PNG
(CHEMBL3818650)
Show SMILES COC(CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1S/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)
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n/an/a 1.40n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00212
BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182421
PNG
(CHEMBL3817896)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1S/C23H29N3O3S/c1-15-6-4-5-7-19(15)20-12-21(22(10-16(20)2)29-9-8-24)26-23-25-17(14-30-23)11-18(13-27)28-3/h4-7,10,12,14,18,27H,8-9,11,13,24H2,1-3H3,(H,25,26)
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n/an/a 2.40n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00212
BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24644
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
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n/an/a 3n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 4 (CDK4)


(Oryctolagus cuniculus (Rabbit))
BDBM50420304
PNG
(CHEMBL2089065 | US8598217, 165)
Show SMILES CN(C)C1CCN(CC1)c1ccc2[nH]c(nc2n1)C(=O)c1ccc(C#N)c(c1)-c1cncc2ccccc12
Show InChI InChI=1S/C30H27N7O/c1-36(2)22-11-13-37(14-12-22)27-10-9-26-29(34-27)35-30(33-26)28(38)19-7-8-20(16-31)24(15-19)25-18-32-17-21-5-3-4-6-23(21)25/h3-10,15,17-18,22H,11-14H2,1-2H3,(H,33,34,35)
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n/an/a 3n/an/an/an/a7.5n/a



Astex Therapeutics Ltd.; Novartis AG

US Patent


Assay Description
A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measureme...


US Patent US8598217 (2013)


BindingDB Entry DOI: 10.7270/Q2BG2MN8
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182420
PNG
(CHEMBL3819600)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OC)-c2ccccc2C)n1
Show InChI InChI=1S/C22H26N2O3S/c1-14-7-5-6-8-18(14)19-11-20(21(27-4)9-15(19)2)24-22-23-16(13-28-22)10-17(12-25)26-3/h5-9,11,13,17,25H,10,12H2,1-4H3,(H,23,24)
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n/an/a 3.60n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00212
BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4 (CDK4)


(Oryctolagus cuniculus (Rabbit))
BDBM107755
PNG
(US8598217, 140)
Show SMILES CN(C)C1CCN(CC1)c1ccc2[nH]c(nc2n1)C(=O)c1ccc(C#N)c(c1)-c1cncc2[nH]ccc12
Show InChI InChI=1S/C28H26N8O/c1-35(2)19-8-11-36(12-9-19)25-6-5-23-27(33-25)34-28(32-23)26(37)17-3-4-18(14-29)21(13-17)22-15-30-16-24-20(22)7-10-31-24/h3-7,10,13,15-16,19,31H,8-9,11-12H2,1-2H3,(H,32,33,34)
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n/an/a 4n/an/an/an/a7.5n/a



Astex Therapeutics Ltd.; Novartis AG

US Patent


Assay Description
A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measureme...


US Patent US8598217 (2013)


BindingDB Entry DOI: 10.7270/Q2BG2MN8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4 (CDK4)


(Oryctolagus cuniculus (Rabbit))
BDBM107751
PNG
(CHEMBL2089063 | US8598217, 89)
Show SMILES CN(C)C1CCN(CC1)c1ccc2nc([nH]c2c1)C(=O)c1ccnc(c1)-c1cncc2ccccc12
Show InChI InChI=1S/C29H28N6O/c1-34(2)21-10-13-35(14-11-21)22-7-8-25-27(16-22)33-29(32-25)28(36)19-9-12-31-26(15-19)24-18-30-17-20-5-3-4-6-23(20)24/h3-9,12,15-18,21H,10-11,13-14H2,1-2H3,(H,32,33)
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n/an/a 4n/an/an/an/a7.5n/a



Astex Therapeutics Ltd.; Novartis AG

US Patent


Assay Description
A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measureme...


US Patent US8598217 (2013)


BindingDB Entry DOI: 10.7270/Q2BG2MN8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4 (CDK4)


(Oryctolagus cuniculus (Rabbit))
BDBM107761
PNG
(US8598217, 174)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)c1ccc2nc[nH]c2c1
Show InChI InChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)21-8-6-20(7-9-21)15(22)12-4-5-13-14(10-12)19-11-18-13/h4-5,10-11H,6-9H2,1-3H3,(H,18,19)
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n/an/a 5n/an/an/an/a7.5n/a



Astex Therapeutics Ltd.; Novartis AG

US Patent


Assay Description
A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measureme...


US Patent US8598217 (2013)


BindingDB Entry DOI: 10.7270/Q2BG2MN8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4 (CDK4)


(Oryctolagus cuniculus (Rabbit))
BDBM107765
PNG
(US8598217, 166)
Show SMILES O=C(c1nc2nc(ccc2[nH]1)N1CCNCC1)c1ccc(C#N)c(c1)-c1cncc2ccccc12
Show InChI InChI=1S/C27H21N7O/c28-14-18-6-5-17(13-21(18)22-16-30-15-19-3-1-2-4-20(19)22)25(35)27-31-23-7-8-24(32-26(23)33-27)34-11-9-29-10-12-34/h1-8,13,15-16,29H,9-12H2,(H,31,32,33)
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n/an/a 8n/an/an/an/a7.5n/a



Astex Therapeutics Ltd.; Novartis AG

US Patent


Assay Description
A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measureme...


US Patent US8598217 (2013)


BindingDB Entry DOI: 10.7270/Q2BG2MN8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156026
PNG
(US9018214, 77)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3F)cc12
Show InChI InChI=1S/C25H33FN4O2/c1-17-13-29(20(11-27-17)15-32-4)14-24(31)30-16-25(2,3)21-12-28-19(10-23(21)30)9-18-7-5-6-8-22(18)26/h5-8,10,12,17,20,27H,9,11,13-16H2,1-4H3/t17-,20-/m1/s1
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n/an/a 9n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156180
PNG
(US9018214, 231)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)C(F)(F)CC2CC2)[C@@H](CN2CCOCC2)CN1
Show InChI InChI=1S/C26H39F2N5O2/c1-18-14-32(21(13-29-18)15-31-6-8-35-9-7-31)16-23(34)33-17-25(2,3)24-22(33)10-20(12-30-24)26(27,28)11-19-4-5-19/h10,12,18-19,21,29H,4-9,11,13-17H2,1-3H3/t18-,21-/m1/s1
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n/an/a 9.5n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182419
PNG
(CHEMBL3819444)
Show SMILES COC(CO)Cc1csc(Nc2ccc(C)c(c2)-c2ccccc2C)n1
Show InChI InChI=1S/C21H24N2O2S/c1-14-6-4-5-7-19(14)20-11-16(9-8-15(20)2)22-21-23-17(13-26-21)10-18(12-24)25-3/h4-9,11,13,18,24H,10,12H2,1-3H3,(H,22,23)
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n/an/a 9.5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00212
BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304755
PNG
(3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-pyri...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(CC)nnc3c2C)S(=O)(=O)c2cccnc2O1
Show InChI InChI=1S/C29H33N5O5S/c1-5-22-17-33(40(37,38)26-8-7-13-30-29(26)39-22)16-21-14-20(10-9-18(21)3)24(15-27(35)36)23-11-12-25-28(19(23)4)31-32-34(25)6-2/h7-14,22,24H,5-6,15-17H2,1-4H3,(H,35,36)/t22-,24?/m1/s1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304887
PNG
(3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-benz...)
Show SMILES CC[C@@H]1CN(Cc2cc(ccc2C)C(CCc2cn(CC)nn2)C(C)C(O)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H36N4O5S/c1-5-24-18-32(38(35,36)27-10-8-7-9-26(27)37-24)16-22-15-21(12-11-19(22)3)25(20(4)28(33)34)14-13-23-17-31(6-2)30-29-23/h7-12,15,17,20,24-25H,5-6,13-14,16,18H2,1-4H3,(H,33,34)/t20?,24-,25?/m1/s1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304740
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2cccnc12
Show InChI InChI=1S/C28H32N6O4S/c1-5-33-13-14-34(39(37,38)25-7-6-12-29-28(25)33)17-21-15-20(9-8-18(21)2)23(16-26(35)36)22-10-11-24-27(19(22)3)30-31-32(24)4/h6-12,15,23H,5,13-14,16-17H2,1-4H3,(H,35,36)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156012
PNG
(US9018214, 63)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc12
Show InChI InChI=1S/C25H34N4O2/c1-18-14-28(21(12-26-18)16-31-4)15-24(30)29-17-25(2,3)22-13-27-20(11-23(22)29)10-19-8-6-5-7-9-19/h5-9,11,13,18,21,26H,10,12,14-17H2,1-4H3/t18-,21-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at cIAP1-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay


J Med Chem 58: 6574-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00706
BindingDB Entry DOI: 10.7270/Q2DR2X8F
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304725
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H30N4O5S/c1-17-9-10-20(23(14-27(33)34)22-11-12-24-28(19(22)3)29-30-31(24)4)13-21(17)16-32-15-18(2)37-25-7-5-6-8-26(25)38(32,35)36/h5-13,18,23H,14-16H2,1-4H3,(H,33,34)/t18-,23?/m1/s1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304727
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m1/s1
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24644
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
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n/an/a 10n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304732
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ncccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H29N5O6S/c1-16-7-8-18(21(13-25(33)34)19-11-22-26(23(12-19)37-4)31(3)30-29-22)10-20(16)15-32-14-17(2)38-27-24(39(32,35)36)6-5-9-28-27/h5-12,17,21H,13-15H2,1-4H3,(H,33,34)/t17-,21?/m1/s1
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304734
PNG
((R)-3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)[C@@H](CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C28H30N4O5S/c1-17-9-10-20(23(14-27(33)34)22-11-12-24-28(19(22)3)29-30-31(24)4)13-21(17)16-32-15-18(2)37-25-7-5-6-8-26(25)38(32,35)36/h5-13,18,23H,14-16H2,1-4H3,(H,33,34)/t18-,23-/m1/s1
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304736
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2cccnc2O1
Show InChI InChI=1S/C28H31N5O5S/c1-5-21-16-33(39(36,37)25-7-6-12-29-28(25)38-21)15-20-13-19(9-8-17(20)2)23(14-26(34)35)22-10-11-24-27(18(22)3)30-31-32(24)4/h6-13,21,23H,5,14-16H2,1-4H3,(H,34,35)
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304737
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b]...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cc(OC)c3n(C)nnc3c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C29H32N4O6S/c1-5-22-17-33(40(36,37)27-9-7-6-8-25(27)39-22)16-21-12-19(11-10-18(21)2)23(15-28(34)35)20-13-24-29(26(14-20)38-4)32(3)31-30-24/h6-14,22-23H,5,15-17H2,1-4H3,(H,34,35)
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304738
PNG
(3-(3-((4-ethyl-1,1-dioxido-3,4-dihydro-2H-pyrido[2...)
Show SMILES CCC1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cc(OC)c3n(C)nnc3c2)S(=O)(=O)c2cccnc2O1
Show InChI InChI=1S/C28H31N5O6S/c1-5-21-16-33(40(36,37)25-7-6-10-29-28(25)39-21)15-20-11-18(9-8-17(20)2)22(14-26(34)35)19-12-23-27(24(13-19)38-4)32(3)31-30-23/h6-13,21-22H,5,14-16H2,1-4H3,(H,34,35)
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156012
PNG
(US9018214, 63)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc12
Show InChI InChI=1S/C25H34N4O2/c1-18-14-28(21(12-26-18)16-31-4)15-24(30)29-17-25(2,3)22-13-27-20(11-23(22)29)10-19-8-6-5-7-9-19/h5-9,11,13,18,21,26H,10,12,14-17H2,1-4H3/t18-,21-/m1/s1
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n/an/a 10n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304730
PNG
(3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CCN1CCN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc3n(C)nnc3c2C)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C29H33N5O4S/c1-5-33-14-15-34(39(37,38)27-9-7-6-8-25(27)33)18-22-16-21(11-10-19(22)2)24(17-28(35)36)23-12-13-26-29(20(23)3)30-31-32(26)4/h6-13,16,24H,5,14-15,17-18H2,1-4H3,(H,35,36)
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GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)


Article DOI: 10.1021/jm061152t
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156124
PNG
(US9018214, 175)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@@](C)(c2cc(C)no2)c2ccc(Cc3ccccc3)cc12
Show InChI InChI=1S/C29H36N4O3/c1-20-12-27(36-31-20)29(3)19-33(28(34)17-32-16-21(2)30-15-24(32)18-35-4)26-14-23(10-11-25(26)29)13-22-8-6-5-7-9-22/h5-12,14,21,24,30H,13,15-19H2,1-4H3/t21-,24-,29-/m1/s1
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n/an/a 11n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156119
PNG
(US9018214, 170)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](CN1)C(=O)N(C)C
Show InChI InChI=1S/C26H35N5O2/c1-18-15-30(22(14-27-18)25(33)29(4)5)16-23(32)31-17-26(2,3)24-21(31)12-20(13-28-24)11-19-9-7-6-8-10-19/h6-10,12-13,18,22,27H,11,14-17H2,1-5H3/t18-,22-/m1/s1
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Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156135
PNG
(US9018214, 186)
Show SMILES CCC(F)(F)c1cnc2c(c1)N(CC2(C)C)C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1C
Show InChI InChI=1S/C25H39F2N5O2/c1-6-25(26,27)19-9-21-23(29-10-19)24(4,5)16-32(21)22(33)14-31-12-17(2)28-11-20(31)13-30-7-8-34-15-18(30)3/h9-10,17-18,20,28H,6-8,11-16H2,1-5H3/t17-,18-,20-/m1/s1
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Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156035
PNG
(US9018214, 86)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3cccc(Cl)c3)cc12
Show InChI InChI=1S/C25H33ClN4O2/c1-17-13-29(21(11-27-17)15-32-4)14-24(31)30-16-25(2,3)22-12-28-20(10-23(22)30)9-18-6-5-7-19(26)8-18/h5-8,10,12,17,21,27H,9,11,13-16H2,1-4H3/t17-,21-/m1/s1
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Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156048
PNG
(US9018214, 99)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[C@H](CN1)C(=O)N(C)C
Show InChI InChI=1S/C26H35N5O2/c1-18-15-30(23(14-27-18)25(33)29(4)5)16-24(32)31-17-26(2,3)21-13-28-20(12-22(21)31)11-19-9-7-6-8-10-19/h6-10,12-13,18,23,27H,11,14-17H2,1-5H3/t18-,23-/m1/s1
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Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4 (CDK4)


(Oryctolagus cuniculus (Rabbit))
BDBM50420305
PNG
(CHEMBL2089057 | US8598217, 173)
Show SMILES CN(C)C1CCN(CC1)c1ccc2[nH]c(nc2n1)C(=O)c1ccc(C#N)c(c1)-c1c(C)nn(C)c1C
Show InChI InChI=1S/C27H30N8O/c1-16-24(17(2)34(5)32-16)21-14-18(6-7-19(21)15-28)25(36)27-29-22-8-9-23(30-26(22)31-27)35-12-10-20(11-13-35)33(3)4/h6-9,14,20H,10-13H2,1-5H3,(H,29,30,31)
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Astex Therapeutics Ltd.; Novartis AG

US Patent


Assay Description
A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measureme...


US Patent US8598217 (2013)


BindingDB Entry DOI: 10.7270/Q2BG2MN8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24646
PNG
(3-N-cyclohexyl-4-N-(2,6-difluorobenzene)-1H-pyrazo...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H18F2N4O2/c18-11-7-4-8-12(19)14(11)16(24)22-13-9-20-23-15(13)17(25)21-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,23)(H,21,25)(H,22,24)
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Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 4 (CDK4)


(Oryctolagus cuniculus (Rabbit))
BDBM50420303
PNG
(CHEMBL2089064 | US8598217, 135)
Show SMILES CN(C)C1CCN(CC1)c1ccc2[nH]c(nc2n1)C(=O)c1ccnc(c1)-c1cncc2ccccc12
Show InChI InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
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Astex Therapeutics Ltd.; Novartis AG

US Patent


Assay Description
A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measureme...


US Patent US8598217 (2013)


BindingDB Entry DOI: 10.7270/Q2BG2MN8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156093
PNG
(US9018214, 144)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(c2ccc(Cc3ccccc3)cc12)c1ccccn1
Show InChI InChI=1S/C30H36N4O2/c1-22-18-33(25(17-32-22)20-36-3)19-29(35)34-21-30(2,28-11-7-8-14-31-28)26-13-12-24(16-27(26)34)15-23-9-5-4-6-10-23/h4-14,16,22,25,32H,15,17-21H2,1-3H3/t22-,25-,30?/m1/s1
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n/an/a 12n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156112
PNG
(US9018214, 163)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(c2ccc(Cc3ccccc3)cc12)c1cccnc1
Show InChI InChI=1S/C30H36N4O2/c1-22-18-33(26(17-32-22)20-36-3)19-29(35)34-21-30(2,25-10-7-13-31-16-25)27-12-11-24(15-28(27)34)14-23-8-5-4-6-9-23/h4-13,15-16,22,26,32H,14,17-21H2,1-3H3/t22-,26-,30?/m1/s1
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n/an/a 13n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156138
PNG
(US9018214, 189)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Oc4ccccc4Cl)cc23)[C@@H](CN2CCOC2=O)CN1
Show InChI InChI=1S/C26H32ClN5O4/c1-17-13-31(18(11-28-17)14-30-8-9-35-25(30)34)15-24(33)32-16-26(2,3)19-12-29-23(10-21(19)32)36-22-7-5-4-6-20(22)27/h4-7,10,12,17-18,28H,8-9,11,13-16H2,1-3H3/t17-,18-/m1/s1
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n/an/a 14n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156161
PNG
(US9018214, 212)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(cc23)C(F)(F)C2CC2)[C@@H](CN2CCCC2=O)CN1
Show InChI InChI=1S/C25H35F2N5O2/c1-16-12-31(18(10-28-16)13-30-8-4-5-22(30)33)14-23(34)32-15-24(2,3)19-11-29-21(9-20(19)32)25(26,27)17-6-7-17/h9,11,16-18,28H,4-8,10,12-15H2,1-3H3/t16-,18-/m1/s1
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n/an/a 14n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156169
PNG
(US9018214, 220)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2CCCC2)CN1
Show InChI InChI=1S/C28H37F2N5O/c1-19-15-34(23(13-31-19)16-33-8-4-5-9-33)17-27(36)35-18-28(2,3)24-14-32-22(12-26(24)35)10-20-6-7-21(29)11-25(20)30/h6-7,11-12,14,19,23,31H,4-5,8-10,13,15-18H2,1-3H3/t19-,23-/m1/s1
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n/an/a 14n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156204
PNG
(US9018214, 255)
Show SMILES CC[C@@H]1COCCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(cc12)C(F)(F)CC
Show InChI InChI=1S/C26H41F2N5O2/c1-6-20-16-35-9-8-31(20)14-21-12-29-18(3)13-32(21)15-23(34)33-17-25(4,5)24-22(33)10-19(11-30-24)26(27,28)7-2/h10-11,18,20-21,29H,6-9,12-17H2,1-5H3/t18-,20-,21-/m1/s1
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n/an/a 14n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4 (CDK4)


(Oryctolagus cuniculus (Rabbit))
BDBM107756
PNG
(US8598217, 163)
Show SMILES O=C(c1nc2nc(ccc2[nH]1)N1CCCNCC1)c1ccnc(c1)-c1cncc2ccccc12
Show InChI InChI=1S/C26H23N7O/c34-24(17-8-10-29-22(14-17)20-16-28-15-18-4-1-2-5-19(18)20)26-30-21-6-7-23(31-25(21)32-26)33-12-3-9-27-11-13-33/h1-2,4-8,10,14-16,27H,3,9,11-13H2,(H,30,31,32)
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n/an/a 14n/an/an/an/a7.5n/a



Astex Therapeutics Ltd.; Novartis AG

US Patent


Assay Description
A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measureme...


US Patent US8598217 (2013)


BindingDB Entry DOI: 10.7270/Q2BG2MN8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156049
PNG
(US9018214, 100)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[C@H](CN1)C(=O)N1CCC1
Show InChI InChI=1S/C27H35N5O2/c1-19-16-31(24(15-28-19)26(34)30-10-7-11-30)17-25(33)32-18-27(2,3)22-14-29-21(13-23(22)32)12-20-8-5-4-6-9-20/h4-6,8-9,13-14,19,24,28H,7,10-12,15-18H2,1-3H3/t19-,24-/m1/s1
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n/an/a 14n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156086
PNG
(US9018214, 137)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3)cc12
Show InChI InChI=1S/C25H34N4O2/c1-18-14-28(21(13-26-18)16-31-4)15-23(30)29-17-25(2,3)24-22(29)11-20(12-27-24)10-19-8-6-5-7-9-19/h5-9,11-12,18,21,26H,10,13-17H2,1-4H3/t18-,21-/m1/s1
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n/an/a 14n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156099
PNG
(US9018214, 150)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(cc12)-c1cc2ccccc2o1
Show InChI InChI=1S/C26H32N4O3/c1-17-13-29(19(11-27-17)15-32-4)14-25(31)30-16-26(2,3)20-12-28-21(10-22(20)30)24-9-18-7-5-6-8-23(18)33-24/h5-10,12,17,19,27H,11,13-16H2,1-4H3/t17-,19-/m1/s1
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n/an/a 14n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156114
PNG
(US9018214, 165)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Oc4ccccc4Cl)cc23)[C@H](CN1)C(=O)N1CCOCC1
Show InChI InChI=1S/C27H34ClN5O4/c1-18-15-32(22(14-29-18)26(35)31-8-10-36-11-9-31)16-25(34)33-17-27(2,3)19-13-30-24(12-21(19)33)37-23-7-5-4-6-20(23)28/h4-7,12-13,18,22,29H,8-11,14-17H2,1-3H3/t18-,22-/m1/s1
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Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156043
PNG
(US9018214, 94)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cc3ccccc3)cc12
Show InChI InChI=1S/C26H35N3O2/c1-19-15-28(22(14-27-19)17-31-4)16-25(30)29-18-26(2,3)23-11-10-21(13-24(23)29)12-20-8-6-5-7-9-20/h5-11,13,19,22,27H,12,14-18H2,1-4H3/t19-,22-/m1/s1
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Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM156024
PNG
(US9018214, 75)
Show SMILES COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CCC(C)C)cc12
Show InChI InChI=1S/C23H38N4O2/c1-16(2)7-8-18-9-21-20(11-25-18)23(4,5)15-27(21)22(28)13-26-12-17(3)24-10-19(26)14-29-6/h9,11,16-17,19,24H,7-8,10,12-15H2,1-6H3/t17-,19-/m1/s1
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n/an/a 16n/an/an/an/a7.525



Astex Therapeutics Limited

US Patent


Assay Description
Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domain...


US Patent US9018214 (2015)


BindingDB Entry DOI: 10.7270/Q23T9FXQ
More data for this
Ligand-Target Pair
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