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Compile Data Set for Download or QSAR

Found 41 hits from Astex Therapeutics Ltd.   
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
Bcl2-antagonist of cell death (BAD)


(Homo sapiens)
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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<0.5n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to BH3 binding groove of BclXL


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50221972
PNG
((2S,3S)-2-(4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)p...)
Show SMILES CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2ncnn2c1
Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1
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4.30n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to DPP4


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-type tyrosine-protein phosphatase beta (PTPβ)


(Homo sapiens (Human))
BDBM50270587
PNG
(5-(3-Cyclohexyl-4'-fluoro-2'-trifluoromethyl-biphe...)
Show SMILES OC(=O)c1cc(on1)-c1ccc(cc1C1CCCCC1)-c1ccc(F)cc1C(F)(F)F
Show InChI InChI=1S/C23H19F4NO3/c24-15-7-9-16(19(11-15)23(25,26)27)14-6-8-17(21-12-20(22(29)30)28-31-21)18(10-14)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,29,30)
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220n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PtpB


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1
Show InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to DPP4


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Queuine tRNA-ribosyltransferase


(Homo sapiens)
BDBM50240341
PNG
(2-AMINOQUINAZOLIN-4(3H)-ONE | 2-Amino-quinazolin-4...)
Show SMILES Nc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)
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2.10E+3n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TGT


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Queuine tRNA-ribosyltransferase


(Homo sapiens)
BDBM50271082
PNG
(4-(4-methoxyphenethyl)-6-amino-3H-imidazo[4,5-g]qu...)
Show SMILES COc1ccc(CCc2c3[nH]cnc3cc3c2nc(N)[nH]c3=O)cc1
Show InChI InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)
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3.70E+3n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TGT


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50226527
PNG
(CHEMBL107251 | N-(3-(AMINOMETHYL)BENZYL)ACETAMIDIN...)
Show SMILES CC(N)=NCc1cccc(CN)c1
Show InChI InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
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7.30E+3n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity nNOS


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM13014
PNG
(7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...)
Show SMILES Clc1ccc2CCNCc2c1Cl
Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
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n/an/a 3n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PNMT


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM12589
PNG
((2R,3S)-3-({[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C25H27ClN6O4S/c1-36-21-8-10-22(11-9-21)37(34,35)29-16-25(33)23(13-18-5-3-2-4-6-18)27-15-19-14-20(26)7-12-24(19)32-17-28-30-31-32/h2-12,14,17,23,25,27,29,33H,13,15-16H2,1H3/t23-,25+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50176510
PNG
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O
Show InChI InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of caspase 1


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionine aminopeptidase 2


(Homo sapiens (human))
BDBM17462
PNG
(1,2,3-triazole analogue, 18 | 5-(3-methylphenyl)-1...)
Show SMILES Cc1cccc(c1)-c1c[nH]nn1
Show InChI InChI=1S/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
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n/an/a 18n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MetAp2


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM11558
PNG
((3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1...)
Show SMILES N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F
Show InChI InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to DPP4


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Homo sapiens (human))
BDBM50240934
PNG
(3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,...)
Show SMILES OCC1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F
Show InChI InChI=1S/C13H17F3N2O3S/c14-13(15,16)3-4-18-22(20,21)12-2-1-9-5-11(8-19)17-7-10(9)6-12/h1-2,6,11,17-19H,3-5,7-8H2
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n/an/a 28n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PNMT


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50231528
PNG
(4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-(piperidi...)
Show SMILES CCOc1c(Cl)cc(cc1NC(=O)c1cc(C)c(OCCN)c(C)c1)N1CCCCC1
Show InChI InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)
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n/an/a 72n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50270611
PNG
(4-(6,7-Dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-pip...)
Show SMILES COc1cc2[nH]c3ncnc(N4CCN(CC4)C(=S)Nc4ccc(cc4)S(=O)(=O)Nc4ncccn4)c3c2cc1OC
Show InChI InChI=1S/C27H27N9O4S2/c1-39-21-14-19-20(15-22(21)40-2)33-24-23(19)25(31-16-30-24)35-10-12-36(13-11-35)27(41)32-17-4-6-18(7-5-17)42(37,38)34-26-28-8-3-9-29-26/h3-9,14-16H,10-13H2,1-2H3,(H,32,41)(H,28,29,34)(H,30,31,33)
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n/an/a 94n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase A


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50176515
PNG
((S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido)...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O
Show InChI InChI=1S/C25H27N5O5/c31-16-19(14-24(33)34)29-23(32)8-2-1-5-13-26-25(35)17-9-11-18(12-10-17)28-22-15-27-20-6-3-4-7-21(20)30-22/h3-4,6-7,9-12,15-16,19H,1-2,5,8,13-14H2,(H,26,35)(H,28,30)(H,29,32)(H,33,34)/t19-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of caspase 1


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50270610
PNG
(4-chloro-6,7-dimethoxy-9H-pyrimido[4,5-b]indole | ...)
Show SMILES COc1cc2[nH]c3ncnc(Cl)c3c2cc1OC
Show InChI InChI=1S/C12H10ClN3O2/c1-17-8-3-6-7(4-9(8)18-2)16-12-10(6)11(13)14-5-15-12/h3-5H,1-2H3,(H,14,15,16)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase A


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Bcl2-antagonist of cell death (BAD)


(Homo sapiens)
BDBM50270876
PNG
(3-((E)-2-Biphenyl-3-yl-vinyl)-4'-fluoro-biphenyl-4...)
Show SMILES OC(=O)c1ccc(cc1\C=C\c1cccc(c1)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H19FO2/c28-25-14-11-21(12-15-25)23-13-16-26(27(29)30)24(18-23)10-9-19-5-4-8-22(17-19)20-6-2-1-3-7-20/h1-18H,(H,29,30)/b10-9+
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n/an/a 6.90E+3n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to BH3 binding groove of BclXL


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM24631
PNG
(4-[(6-chloropyrazin-2-yl)amino]benzene-1-sulfonami...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1
Show InChI InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)
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n/an/a 9.10E+3n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM12586
PNG
((2R,3S)-3-amino-2-hydroxy-N-(4-methoxy-2,3,6-trime...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50166571
PNG
(2-sulfanilamidopyrimidine | 2-sulfanilylaminopyrim...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
Show InChI InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora kinase A


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM11555
PNG
((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...)
Show SMILES NCC1(CCCC1)c1ccccc1
Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
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n/an/a 4.00E+4n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to DPP4


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1


(Homo sapiens (human))
BDBM16211
PNG
(5-methyl-4-phenyl-1H-pyrazole | CHEMBL228114 | pyr...)
Show SMILES Cc1[nH]ncc1-c1ccccc1
Show InChI InChI=1S/C10H10N2/c1-8-10(7-11-12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of protein kinase B


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM16215
PNG
(4-phenyl-1H-pyrazole | CHEMBL390066 | JMC514968 Co...)
Show SMILES c1n[nH]cc1-c1ccccc1
Show InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-7H,(H,10,11)
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n/an/a 1.35E+5n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of protein kinase B


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50092659
PNG
(2-AMINO-5-HYDROXY-BENZIMIDAZOLE | 2-Amino-3H-benzo...)
Show SMILES Nc1nc2ccc(O)cc2[nH]1
Show InChI InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)
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n/an/a 2.00E+5n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12582
PNG
(1-(4-chlorophenyl)-1H-1,2,3,4-tetrazole | 1-(4-chl...)
Show SMILES Clc1ccc(cc1)-n1cnnn1
Show InChI InChI=1S/C7H5ClN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H
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n/an/a 3.30E+5n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM12582
PNG
(1-(4-chlorophenyl)-1H-1,2,3,4-tetrazole | 1-(4-chl...)
Show SMILES Clc1ccc(cc1)-n1cnnn1
Show InChI InChI=1S/C7H5ClN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H
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n/an/a 3.30E+5n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM24626
PNG
(6-chloropyrazin-2-amine | 6-chloropyrazin-2-amine,...)
Show SMILES Nc1cncc(Cl)n1
Show InChI InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
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n/an/a 3.50E+5n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50135883
PNG
((2R)-1-(2,6-dimethylphenoxy)propan-2-amine | (R)-1...)
Show SMILES C[C@@H](N)COc1c(C)cccc1C
Show InChI InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of uPA


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM14320
PNG
(1-amino-isoquinoline | CHEMBL62083 | Fragment 17 |...)
Show SMILES Nc1nccc2ccccc12
Show InChI InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
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n/an/a 2.00E+6n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20628
PNG
(2-(4-hydroxyphenyl)-1-benzothiophen-6-ol | CHEMBL4...)
Show SMILES Oc1ccc(cc1)-c1cc2ccc(O)cc2s1
Show InChI InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
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n/an/an/an/a 1.40E+3n/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Activity against estrogen receptor alpha


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50270609
PNG
((3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H...)
Show SMILES O=C1OCCC1=CNc1ccccc1
Show InChI InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2
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n/an/an/a 1.50E+5n/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50266103
PNG
((E)-3-(2-((2-amino-6-methylpyrimidin-4-yl)ethynyl)...)
Show SMILES Cc1cc(nc(N)n1)C#Cc1ccccc1\C=N\N1CCOC1=O
Show InChI InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,10-11H,8-9H2,1H3,(H2,18,20,21)/b19-11+
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n/an/an/a 4.00E+3n/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (human))
BDBM50270588
PNG
(4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE | CH...)
Show SMILES Cc1cc(nc(N)n1)C(F)(F)F
Show InChI InChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)
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n/an/an/a 2.00E+4n/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Bos taurus)
BDBM50271035
PNG
((S)-4-(1-(1-(3-aza-bicyclo[3.2.2]nonan-3-yl)-3-met...)
Show SMILES CC(C)[C@@H](C(=O)N1CC2CCC(CC2)C1)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H29N5O3S/c1-14(2)20(21(27)25-11-15-3-4-16(12-25)6-5-15)26-13-19(23-24-26)17-7-9-18(10-8-17)30(22,28)29/h7-10,13-16,20H,3-6,11-12H2,1-2H3,(H2,22,28,29)/t15?,16?,20-/m0/s1
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n/an/an/a 0.200n/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine carbonic anhydrase2


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM50236140
PNG
(4-ethynyl benzene sulfonamide | 4-ethynylbenzenesu...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C#C
Show InChI InChI=1S/C8H7NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h1,3-6H,(H2,9,10,11)
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n/an/an/a 37n/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine carbonic anhydrase2


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Bcl2-antagonist of cell death (BAD)


(Homo sapiens)
BDBM50270875
PNG
(5,6,7,8-tetrahydro-1-naphthol | CHEMBL449132)
Show SMILES Oc1cccc2CCCCc12
Show InChI InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2
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n/an/an/a 2.00E+6n/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to BH3 binding groove of BclXL


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/an/an/a 22n/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Activity against estrogen receptor alpha


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Bcl2-antagonist of cell death (BAD)


(Homo sapiens)
BDBM50060993
PNG
(4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID | 4'-Flu...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
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n/an/an/a 4.00E+5n/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to BH3 binding groove of BclXL


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20628
PNG
(2-(4-hydroxyphenyl)-1-benzothiophen-6-ol | CHEMBL4...)
Show SMILES Oc1ccc(cc1)-c1cc2ccc(O)cc2s1
Show InChI InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
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n/an/an/an/a 1.40E+3n/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Activity against estrogen receptor alpha


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair