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Compile Data Set for Download or QSAR

Found 293 hits from Astex Pharmaceuticals   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XI


(Homo sapiens (Human))
BDBM50197525
PNG
(CHEMBL3948388)
Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cc2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1/C29H23ClN4O5/c30-20-7-9-22-18(12-20)11-19(28(38)33-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-27(37)17-6-8-23-21(13-17)25(35)14-26(36)32-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,33,38)(H,34,37)(H2,32,35,36)/t24-/s2
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0.5n/an/an/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA.HCl substrate


J Med Chem 60: 89-99 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01123
BindingDB Entry DOI: 10.7270/Q2R78H5B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50197522
PNG
(CHEMBL3929492)
Show SMILES Clc1ccc2[nH]c(=O)ccc2c1
Show InChI InChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)
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7.00E+4n/an/an/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA.HCl substrate


J Med Chem 60: 89-99 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01123
BindingDB Entry DOI: 10.7270/Q2R78H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50239422
PNG
(CHEMBL234346)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(O)=O
Show InChI InChI=1/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/s2
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n/an/a 0.0170n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with XIAP BIR3 domain (unknown origin) by fluorescence polarization assay


J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
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 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))
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)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450049
PNG
(CHEMBL4166057)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C31H44FN5O3/c1-20-13-35(26(12-33-20)14-36-21(2)17-40-18-22(36)3)15-29(39)37-19-31(4,5)30-28(37)11-24(27(16-38)34-30)10-23-6-8-25(32)9-7-23/h6-9,11,20-22,26,33,38H,10,12-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450044
PNG
(CHEMBL4167141)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)28-26(36)11-23(29(38)33-28)10-22-6-8-24(31)9-7-22/h6-9,11,19-21,25,32H,10,12-18H2,1-5H3,(H,33,38)/t19-,20-,21-,25-/s2
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n/an/a 0.130n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450038
PNG
(CHEMBL4171490)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3c(cccc3F)C2=O)CN1
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(22(12-35-18)14-39-15-24-23(30(39)42)5-4-6-25(24)33)16-28(41)40-17-31(2,3)29-27(40)11-21(36-37-29)9-19-7-8-20(32)10-26(19)34/h4-8,10-11,18,22,35H,9,12-17H2,1-3H3/t18-,22-/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450047
PNG
(CHEMBL4169478)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C31H44FN5O3/c1-20-14-35(26(13-33-20)15-36-21(2)17-40-18-22(36)3)16-28(38)37-19-31(4,5)29-27(37)12-24(30(39)34(29)6)11-23-7-9-25(32)10-8-23/h7-10,12,20-22,26,33H,11,13-19H2,1-6H3/t20-,21-,22-,26-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450043
PNG
(CHEMBL4166607)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450037
PNG
(CHEMBL4164271)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(F)ccc3C2=O)CN1
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-8-21(32)6-7-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)9-19-4-5-22(33)10-26(19)34/h4-8,10-11,18,24,35H,9,12-17H2,1-3H3/t18-,24-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450046
PNG
(CHEMBL4173974)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1
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n/an/a 0.220n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50239425
PNG
(CHEMBL4064619)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1/C29H40FN5O2/c1-20-15-34(25(14-31-20)16-33-9-10-37-18-21(33)2)17-27(36)35-19-29(3,4)28-26(35)12-23(13-32-28)11-22-5-7-24(30)8-6-22/h5-8,12-13,20-21,25,31H,9-11,14-19H2,1-4H3/t20-,21-,25-/s2
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n/an/a 0.320n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50239422
PNG
(CHEMBL234346)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(O)=O
Show InChI InChI=1/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/s2
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n/an/a 0.320n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay


J Med Chem 60: 4611-4625 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01877
BindingDB Entry DOI: 10.7270/Q2KK9DX7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450039
PNG
(CHEMBL4160872)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1
Show InChI InChI=1S/C31H34F2N6O2/c1-19-14-37(24(13-34-19)16-38-15-21-6-4-5-7-25(21)30(38)41)17-28(40)39-18-31(2,3)29-27(39)12-23(35-36-29)10-20-8-9-22(32)11-26(20)33/h4-9,11-12,19,24,34H,10,13-18H2,1-3H3/t19-,24-/m1/s1
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n/an/a 0.340n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1
Show InChI InChI=1/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450054
PNG
(CHEMBL4159232)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4O)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-28(38)36-18-30(4,5)29-26(36)9-22(11-33-29)8-23-6-7-24(31)10-27(23)37/h6-7,9-11,19-21,25,32,37H,8,12-18H2,1-5H3/t19-,20-,21-,25-/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450042
PNG
(CHEMBL4168197)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22+,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450048
PNG
(CHEMBL4177336)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(=O)n(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O3/c1-20-12-33(25(11-32-20)14-35-21(2)17-39-18-22(35)3)16-29(38)36-19-30(4,5)26-10-28(37)34(15-27(26)36)13-23-6-8-24(31)9-7-23/h6-10,15,20-22,25,32H,11-14,16-19H2,1-5H3/t20-,21-,22-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450051
PNG
(CHEMBL4174922)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccc(F)cc3C2=O)CN1
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-5-7-21(32)9-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)8-19-4-6-22(33)10-26(19)34/h4-7,9-11,18,24,35H,8,12-17H2,1-3H3/t18-,24-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50450047
PNG
(CHEMBL4169478)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C31H44FN5O3/c1-20-14-35(26(13-33-20)15-36-21(2)17-40-18-22(36)3)16-28(38)37-19-31(4,5)29-27(37)12-24(30(39)34(29)6)11-23-7-9-25(32)10-8-23/h7-10,12,20-22,26,33H,11,13-19H2,1-6H3/t20-,21-,22-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450050
PNG
(CHEMBL4167717)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(ccc3C2=O)C#N)CN1
Show InChI InChI=1S/C32H33F2N7O2/c1-19-14-39(25(13-36-19)16-40-15-22-8-20(12-35)4-7-26(22)31(40)43)17-29(42)41-18-32(2,3)30-28(41)11-24(37-38-30)9-21-5-6-23(33)10-27(21)34/h4-8,10-11,19,25,36H,9,13-18H2,1-3H3/t19-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450053
PNG
(CHEMBL4175992)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1
Show InChI InChI=1S/C32H36FN5O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3/t21-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182422
PNG
(CHEMBL3818650)
Show SMILES COC(CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/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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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)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450058
PNG
(CHEMBL4159806)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3ccc(cc3C2=O)C#N)CN1
Show InChI InChI=1S/C32H33F2N7O2/c1-19-14-39(25(13-36-19)16-40-15-22-5-4-20(12-35)8-26(22)31(40)43)17-29(42)41-18-32(2,3)30-28(41)11-24(37-38-30)9-21-6-7-23(33)10-27(21)34/h4-8,10-11,19,25,36H,9,13-18H2,1-3H3/t19-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50450049
PNG
(CHEMBL4166057)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C31H44FN5O3/c1-20-13-35(26(12-33-20)14-36-21(2)17-40-18-22(36)3)15-29(39)37-19-31(4,5)30-28(37)11-24(27(16-38)34-30)10-23-6-8-25(32)9-7-23/h6-9,11,20-22,26,33,38H,10,12-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50456355
PNG
(CHEMBL4207147)
Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1S/C28H30ClN5O4/c1-17(18-4-3-5-22(12-18)37-2)31-25(35)16-34-15-20-7-6-19(13-23(20)27(34)36)26-24(29)14-30-28(33-26)32-21-8-10-38-11-9-21/h3-7,12-14,17,21H,8-11,15-16H2,1-2H3,(H,31,35)(H,30,32,33)/t17-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...


J Med Chem 61: 4978-4992 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase; ERK1/ERK2


(Homo sapiens (Human))
BDBM50456348
PNG
(CHEMBL4212211)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1
Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ERK1/2 phosphorylation in human A375 cells harboring BRAF V600E mutant after 4 hrs by ELISA


J Med Chem 61: 4978-4992 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450057
PNG
(CHEMBL4162607)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@H](O)c2ccc(F)cc2)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182421
PNG
(CHEMBL3817896)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/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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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
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50456356
PNG
(CHEMBL4209691)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C28H30ClN5O4/c1-17(26(36)32-24(16-35)18-5-3-2-4-6-18)34-15-20-8-7-19(13-22(20)27(34)37)25-23(29)14-30-28(33-25)31-21-9-11-38-12-10-21/h2-8,13-14,17,21,24,35H,9-12,15-16H2,1H3,(H,32,36)(H,30,31,33)/t17-,24-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...


J Med Chem 61: 4978-4992 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450052
PNG
(CHEMBL4168144)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc23)[C@@H](CN2Cc3ccccc3C2=O)CN1
Show InChI InChI=1S/C31H35FN6O2/c1-20-15-36(25(14-33-20)17-37-16-22-6-4-5-7-26(22)30(37)40)18-28(39)38-19-31(2,3)29-27(38)13-24(34-35-29)12-21-8-10-23(32)11-9-21/h4-11,13,20,25,33H,12,14-19H2,1-3H3/t20-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50450046
PNG
(CHEMBL4173974)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50450043
PNG
(CHEMBL4166607)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-34(26(13-32-20)15-35-21(2)17-38-18-22(35)3)16-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50456348
PNG
(CHEMBL4212211)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1
Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...


J Med Chem 61: 4978-4992 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50112617
PNG
(CHEMBL3608786)
Show SMILES Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)
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n/an/a 3.30n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450056
PNG
(CHEMBL4170539)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@@H](O)c2ccc(F)cc2)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase; ERK1/ERK2


(Homo sapiens (Human))
BDBM50456348
PNG
(CHEMBL4212211)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1
Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ERK1/2 in human A375 cells harboring BRAF V600E mutant assessed as suppression of RSK phosphorylation after 4 hrs by MSD assay


J Med Chem 61: 4978-4992 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50450037
PNG
(CHEMBL4164271)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3cc(F)ccc3C2=O)CN1
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(24(12-35-18)15-39-14-20-8-21(32)6-7-25(20)30(39)42)16-28(41)40-17-31(2,3)29-27(40)11-23(36-37-29)9-19-4-5-22(33)10-26(19)34/h4-8,10-11,18,24,35H,9,12-17H2,1-3H3/t18-,24-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...


J Med Chem 61: 7314-7329 (2018)

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=1/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
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450040
PNG
(CHEMBL4173890)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CC(C)=C(C)C2=O)CN1
Show InChI InChI=1S/C30H38FN5O2/c1-19-14-35(29(38)21(19)3)16-25-13-32-20(2)15-34(25)17-27(37)36-18-30(4,5)28-26(36)11-23(12-33-28)10-22-6-8-24(31)9-7-22/h6-9,11-12,20,25,32H,10,13-18H2,1-5H3/t20-,25-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50456353
PNG
(CHEMBL4210682)
Show SMILES CN(C(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(C)(C)C
Show InChI InChI=1S/C24H30ClN5O3/c1-24(2,3)29(4)20(31)14-30-13-16-6-5-15(11-18(16)22(30)32)21-19(25)12-26-23(28-21)27-17-7-9-33-10-8-17/h5-6,11-12,17H,7-10,13-14H2,1-4H3,(H,26,27,28)
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n/an/a 4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...


J Med Chem 61: 4978-4992 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50456347
PNG
(CHEMBL4207117)
Show SMILES C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1
Show InChI InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...


J Med Chem 61: 4978-4992 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50456351
PNG
(CHEMBL4217740)
Show SMILES COCCN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1S/C20H23ClN4O3/c1-27-9-6-25-12-14-3-2-13(10-16(14)19(25)26)18-17(21)11-22-20(24-18)23-15-4-7-28-8-5-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,22,23,24)
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n/an/a 4.20n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...


J Med Chem 61: 4978-4992 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50450045
PNG
(CHEMBL4159855)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2C[C@@H](C)OC[C@H]2C)CN1
Show InChI InChI=1S/C30H42FN5O2/c1-20-14-35(26(13-32-20)16-34-15-22(3)38-18-21(34)2)17-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3/t20-,21-,22-,26-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50456361
PNG
(CHEMBL4215376)
Show SMILES CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...


J Med Chem 61: 4978-4992 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50450038
PNG
(CHEMBL4171490)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2Cc3c(cccc3F)C2=O)CN1
Show InChI InChI=1S/C31H33F3N6O2/c1-18-13-38(22(12-35-18)14-39-15-24-23(30(39)42)5-4-6-25(24)33)16-28(41)40-17-31(2,3)29-27(40)11-21(36-37-29)9-19-7-8-20(32)10-26(19)34/h4-8,10-11,18,22,35H,9,12-17H2,1-3H3/t18-,22-/m1/s1
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by ...


J Med Chem 61: 7314-7329 (2018)

More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50112628
PNG
(CHEMBL3608789)
Show SMILES C[C@H](NC(=O)Nc1cccc(F)c1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
Show InChI InChI=1/C24H22FN5O2/c1-15-9-10-17(16(2)27-24(32)28-19-7-5-6-18(25)13-19)12-20(15)29-23(31)21-14-26-22-8-3-4-11-30(21)22/h3-14,16H,1-2H3,(H,29,31)(H2,27,28,32)/t16-/s2
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00143
BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
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