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Compile Data Set for Download or QSAR

Found 14 hits with Last Name = 'fousteris' and Initial = 'ma'   
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
Androgen receptor


(Homo sapiens (Human))		BDBM18692
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Universität Leipzig

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-lucif...

Bioorg Med Chem 18: 6960-9 (2010)


Article DOI: 10.1016/j.bmc.2010.08.029
BindingDB Entry DOI: 10.7270/Q2WW7HW5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50327040
PNG
(17-[(6S)-6-Methyl-5,6-dihydropyridin-2(1H)-one-6-y...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@]1(C)CC=CC(=O)N1 |r,c:27,t:8|
Show InChI InChI=1S/C25H35NO2/c1-23-13-10-17(27)15-16(23)6-7-18-19-8-9-21(24(19,2)14-11-20(18)23)25(3)12-4-5-22(28)26-25/h4-5,15,18-21H,6-14H2,1-3H3,(H,26,28)/t18-,19-,20-,21-,23-,24-,25-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Universität Leipzig

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-lucif...

Bioorg Med Chem 18: 6960-9 (2010)


Article DOI: 10.1016/j.bmc.2010.08.029
BindingDB Entry DOI: 10.7270/Q2WW7HW5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50327042
PNG
(17-[(6R)-6-Methyl-5,6-dihydropyridin-2(1H)-one-6-y...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@@]1(C)CC=CC(=O)N1 |r,c:27,t:7|
Show InChI InChI=1S/C25H35NO2/c1-23-13-10-17(27)15-16(23)6-7-18-19-8-9-21(24(19,2)14-11-20(18)23)25(3)12-4-5-22(28)26-25/h4-6,18-21H,7-15H2,1-3H3,(H,26,28)/t18-,19-,20-,21-,23-,24-,25+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universität Leipzig

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-lucif...

Bioorg Med Chem 18: 6960-9 (2010)


Article DOI: 10.1016/j.bmc.2010.08.029
BindingDB Entry DOI: 10.7270/Q2WW7HW5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50327043
PNG
(17-[(6R)-6-Methyl-5,6-dihydropyridin-2(1H)-one-6-y...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@@]1(C)CC=CC(=O)N1 |r,c:27,t:7|
Show InChI InChI=1S/C25H37NO2/c1-23-13-10-17(27)15-16(23)6-7-18-19-8-9-21(24(19,2)14-11-20(18)23)25(3)12-4-5-22(28)26-25/h4-6,17-21,27H,7-15H2,1-3H3,(H,26,28)/t17-,18-,19-,20-,21-,23-,24-,25+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universität Leipzig

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-lucif...

Bioorg Med Chem 18: 6960-9 (2010)


Article DOI: 10.1016/j.bmc.2010.08.029
BindingDB Entry DOI: 10.7270/Q2WW7HW5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50327041
PNG
(17-[(6S)-6-Methyl-5,6-dihydropyridin-2(1H)-one-6-y...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@]1(C)CC=CC(=O)N1 |r,c:27,t:7|
Show InChI InChI=1S/C25H37NO2/c1-23-13-10-17(27)15-16(23)6-7-18-19-8-9-21(24(19,2)14-11-20(18)23)25(3)12-4-5-22(28)26-25/h4-6,17-21,27H,7-15H2,1-3H3,(H,26,28)/t17-,18-,19-,20-,21-,23-,24-,25-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Universität Leipzig

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-lucif...

Bioorg Med Chem 18: 6960-9 (2010)


Article DOI: 10.1016/j.bmc.2010.08.029
BindingDB Entry DOI: 10.7270/Q2WW7HW5
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B by MESACUP assay

J Med Chem 51: 1048-52 (2008)


Article DOI: 10.1021/jm0700666
BindingDB Entry DOI: 10.7270/Q2RB75TC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM50411620
PNG
(CHEMBL272186)
Show SMILES CCOC(=O)c1cc2ccc3c4cccc(Cl)c4[nH]c3c2[nH]1
Show InChI InChI=1S/C17H13ClN2O2/c1-2-22-17(21)13-8-9-6-7-11-10-4-3-5-12(18)15(10)20-16(11)14(9)19-13/h3-8,19-20H,2H2,1H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B by MESACUP assay

J Med Chem 51: 1048-52 (2008)


Article DOI: 10.1021/jm0700666
BindingDB Entry DOI: 10.7270/Q2RB75TC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM50411619
PNG
(CHEMBL408543)
Show SMILES CCOC(=O)c1cc2ccc3c4cc(OC)ccc4[nH]c3c2[nH]1
Show InChI InChI=1S/C18H16N2O3/c1-3-23-18(21)15-8-10-4-6-12-13-9-11(22-2)5-7-14(13)19-17(12)16(10)20-15/h4-9,19-20H,3H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B by MESACUP assay

J Med Chem 51: 1048-52 (2008)


Article DOI: 10.1021/jm0700666
BindingDB Entry DOI: 10.7270/Q2RB75TC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM50411618
PNG
(CHEMBL407018)
Show SMILES CCOC(=O)c1cc2ccc3c4ccccc4[nH]c3c2[nH]1
Show InChI InChI=1S/C17H14N2O2/c1-2-21-17(20)14-9-10-7-8-12-11-5-3-4-6-13(11)18-16(12)15(10)19-14/h3-9,18-19H,2H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B by MESACUP assay

J Med Chem 51: 1048-52 (2008)


Article DOI: 10.1021/jm0700666
BindingDB Entry DOI: 10.7270/Q2RB75TC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM50411621
PNG
(CHEMBL272400)
Show SMILES CCOC(=O)c1cc2ccc3c([nH]c4cccc(Cl)c34)c2[nH]1
Show InChI InChI=1S/C17H13ClN2O2/c1-2-22-17(21)13-8-9-6-7-10-14-11(18)4-3-5-12(14)19-16(10)15(9)20-13/h3-8,19-20H,2H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B by MESACUP assay

J Med Chem 51: 1048-52 (2008)


Article DOI: 10.1021/jm0700666
BindingDB Entry DOI: 10.7270/Q2RB75TC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM50411622
PNG
(CHEMBL407486)
Show SMILES CCOC(=O)c1cc2ccc3c4ccc(Cl)cc4[nH]c3c2[nH]1
Show InChI InChI=1S/C17H13ClN2O2/c1-2-22-17(21)14-7-9-3-5-12-11-6-4-10(18)8-13(11)19-16(12)15(9)20-14/h3-8,19-20H,2H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B by MESACUP assay

J Med Chem 51: 1048-52 (2008)


Article DOI: 10.1021/jm0700666
BindingDB Entry DOI: 10.7270/Q2RB75TC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM50411623
PNG
(CHEMBL272399)
Show SMILES CCOC(=O)c1cc2ccc3c4cc(C)ccc4[nH]c3c2[nH]1
Show InChI InChI=1S/C18H16N2O2/c1-3-22-18(21)15-9-11-5-6-12-13-8-10(2)4-7-14(13)19-17(12)16(11)20-15/h4-9,19-20H,3H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B by MESACUP assay

J Med Chem 51: 1048-52 (2008)


Article DOI: 10.1021/jm0700666
BindingDB Entry DOI: 10.7270/Q2RB75TC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM50411624
PNG
(CHEMBL407487)
Show SMILES CCOC(=O)c1cc2ccc3c4cc(Cl)ccc4[nH]c3c2[nH]1
Show InChI InChI=1S/C17H13ClN2O2/c1-2-22-17(21)14-7-9-3-5-11-12-8-10(18)4-6-13(12)19-16(11)15(9)20-14/h3-8,19-20H,2H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B by MESACUP assay

J Med Chem 51: 1048-52 (2008)


Article DOI: 10.1021/jm0700666
BindingDB Entry DOI: 10.7270/Q2RB75TC
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50131270
PNG
(2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]prop...)
Show SMILES CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
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n/an/a 1.10E+5n/an/an/an/an/an/a



Universität Leipzig

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-lucif...

Bioorg Med Chem 18: 6960-9 (2010)


Article DOI: 10.1016/j.bmc.2010.08.029
BindingDB Entry DOI: 10.7270/Q2WW7HW5
More data for this
Ligand-Target Pair