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Compile Data Set for Download or QSAR

Found 294 hits with Last Name = 'cherkasov' and Initial = 'a'   
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
Testis-specific androgen-binding protein


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human SHBG


J Med Chem 49: 7466-78 (2006)


Article DOI: 10.1021/jm060961+
BindingDB Entry DOI: 10.7270/Q23X87G2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402636
PNG
(CHEMBL2206712)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H11BrF3N3O2/c1-7(23-24-17(26)10-4-8(18)2-3-14(10)25)12-5-9-13(22-12)6-11(19)16(21)15(9)20/h2-6,22,25H,1H3,(H,24,26)
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n/an/a 15n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402630
PNG
(CHEMBL2206719)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2n1C |w:2.2|
Show InChI InChI=1S/C18H15Br2N3O2/c1-10(15-7-11-3-4-13(20)9-16(11)23(15)2)21-22-18(25)14-8-12(19)5-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
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n/an/a 17n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402598
PNG
(CHEMBL2206157)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH]1 |w:3.3|
Show InChI InChI=1S/C22H18BrN3O2/c1-2-18(20-11-15-9-16(23)7-8-19(15)24-20)25-26-22(28)17-10-13-5-3-4-6-14(13)12-21(17)27/h3-12,24,27H,2H2,1H3,(H,26,28)
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n/an/a 18n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402638
PNG
(CHEMBL2206709)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H12BrF2N3O2/c1-8(14-5-9-4-12(19)13(20)7-15(9)21-14)22-23-17(25)11-6-10(18)2-3-16(11)24/h2-7,21,24H,1H3,(H,23,25)
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n/an/a 20n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402637
PNG
(CHEMBL2206710)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H12BrF2N3O2/c1-8(14-7-10-13(21-14)4-3-12(19)16(10)20)22-23-17(25)11-6-9(18)2-5-15(11)24/h2-7,21,24H,1H3,(H,23,25)
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n/an/a 24n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402639
PNG
(CHEMBL2206708)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13Br2N3O2/c1-9(14-6-10-2-3-12(19)8-15(10)20-14)21-22-17(24)13-7-11(18)4-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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n/an/a 24n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402600
PNG
(CHEMBL2206155)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C21H16BrN3O2/c1-12(19-10-15-8-16(22)6-7-18(15)23-19)24-25-21(27)17-9-13-4-2-3-5-14(13)11-20(17)26/h2-11,23,26H,1H3,(H,25,27)
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n/an/a 26n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402599
PNG
(CHEMBL2206156)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2[nH]1 |w:3.3|
Show InChI InChI=1S/C22H16F3N3O2/c1-2-16(18-9-13-17(26-18)10-15(23)21(25)20(13)24)27-28-22(30)14-7-11-5-3-4-6-12(11)8-19(14)29/h3-10,26,29H,2H2,1H3,(H,28,30)
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n/an/a 31n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402601
PNG
(CHEMBL2206154)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C21H17N3O2/c1-13(19-11-16-8-4-5-9-18(16)22-19)23-24-21(26)17-10-14-6-2-3-7-15(14)12-20(17)25/h2-12,22,25H,1H3,(H,24,26)
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n/an/a 42n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402642
PNG
(CHEMBL2206703)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(I)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13BrIN3O2/c1-9(15-7-10-6-12(19)3-4-14(10)20-15)21-22-17(24)13-8-11(18)2-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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n/an/a 43n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402607
PNG
(CHEMBL2206141)
Show SMILES CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1 |w:3.3|
Show InChI InChI=1S/C18H15Br2N3O2/c1-2-14(16-8-10-7-11(19)3-5-15(10)21-16)22-23-18(25)13-9-12(20)4-6-17(13)24/h3-9,21,24H,2H2,1H3,(H,23,25)
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n/an/a 49n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402645
PNG
(CHEMBL2206725)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13BrFN3O2/c1-9(15-7-10-6-12(19)3-4-14(10)20-15)21-22-17(24)13-8-11(18)2-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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n/an/a 49n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402643
PNG
(CHEMBL2206702)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13Br2N3O2/c1-9(15-7-10-6-11(18)2-4-14(10)20-15)21-22-17(24)13-8-12(19)3-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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n/an/a 49n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Testis-specific androgen-binding protein


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human SHBG


J Med Chem 49: 7466-78 (2006)


Article DOI: 10.1021/jm060961+
BindingDB Entry DOI: 10.7270/Q23X87G2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402646
PNG
(CHEMBL2206726)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13BrClN3O2/c1-9(15-7-10-6-12(19)3-4-14(10)20-15)21-22-17(24)13-8-11(18)2-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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n/an/a 52n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402594
PNG
(CHEMBL2206161)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2n1C |w:3.3|
Show InChI InChI=1S/C23H18F3N3O2/c1-3-17(19-10-14-18(29(19)2)11-16(24)22(26)21(14)25)27-28-23(31)15-8-12-6-4-5-7-13(12)9-20(15)30/h4-11,30H,3H2,1-2H3,(H,28,31)
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n/an/a 52n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402627
PNG
(CHEMBL2206722)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C |w:2.2|
Show InChI InChI=1S/C18H13BrF3N3O2/c1-8(23-24-18(27)11-5-9(19)3-4-15(11)26)13-6-10-14(25(13)2)7-12(20)17(22)16(10)21/h3-7,26H,1-2H3,(H,24,27)
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n/an/a 55n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402595
PNG
(CHEMBL2206160)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2n1C |w:2.2|
Show InChI InChI=1S/C22H16F3N3O2/c1-11(17-9-14-18(28(17)2)10-16(23)21(25)20(14)24)26-27-22(30)15-7-12-5-3-4-6-13(12)8-19(15)29/h3-10,29H,1-2H3,(H,27,30)
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n/an/a 59n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402629
PNG
(CHEMBL2206720)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2n1C |w:2.2|
Show InChI InChI=1S/C18H14BrF2N3O2/c1-9(22-23-18(26)12-7-11(19)3-4-17(12)25)15-6-10-5-13(20)14(21)8-16(10)24(15)2/h3-8,25H,1-2H3,(H,23,26)
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n/an/a 61n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402617
PNG
(CHEMBL2206174)
Show SMILES CCOc1ccc(Br)cc1C(=O)NN=C(C)c1cc2ccccc2[nH]1 |w:13.13|
Show InChI InChI=1S/C19H18BrN3O2/c1-3-25-18-9-8-14(20)11-15(18)19(24)23-22-12(2)17-10-13-6-4-5-7-16(13)21-17/h4-11,21H,3H2,1-2H3,(H,23,24)
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n/an/a 63n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402615
PNG
(CHEMBL2206176)
Show SMILES CC(=NNC(=O)c1ccccc1OCC#C)c1cc2cc(Br)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C20H16BrN3O2/c1-3-10-26-19-7-5-4-6-16(19)20(25)24-23-13(2)18-12-14-11-15(21)8-9-17(14)22-18/h1,4-9,11-12,22H,10H2,2H3,(H,24,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402614
PNG
(CHEMBL2206177)
Show SMILES CC(=NNC(=O)c1cc(Br)cc(Br)c1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13Br2N3O2/c1-9(15-6-10-4-2-3-5-14(10)20-15)21-22-17(24)12-7-11(18)8-13(19)16(12)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402596
PNG
(CHEMBL2206159)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C |w:3.3|
Show InChI InChI=1S/C23H20BrN3O2/c1-3-19(21-12-16-10-17(24)8-9-20(16)27(21)2)25-26-23(29)18-11-14-6-4-5-7-15(14)13-22(18)28/h4-13,28H,3H2,1-2H3,(H,26,29)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402644
PNG
(CHEMBL2206724)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H14BrN3O2/c1-10(15-8-11-4-2-3-5-14(11)19-15)20-21-17(23)13-9-12(18)6-7-16(13)22/h2-9,19,22H,1H3,(H,21,23)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402624
PNG
(CHEMBL2206164)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402597
PNG
(CHEMBL2206158)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C |w:2.2|
Show InChI InChI=1S/C22H18BrN3O2/c1-13(20-11-16-9-17(23)7-8-19(16)26(20)2)24-25-22(28)18-10-14-5-3-4-6-15(14)12-21(18)27/h3-12,27H,1-2H3,(H,25,28)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402609
PNG
(CHEMBL2206139)
Show SMILES CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1 |w:3.3|
Show InChI InChI=1S/C18H16BrN3O2/c1-2-14(16-9-11-5-3-4-6-15(11)20-16)21-22-18(24)13-10-12(19)7-8-17(13)23/h3-10,20,23H,2H2,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402628
PNG
(CHEMBL2206721)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2n1C |w:2.2|
Show InChI InChI=1S/C18H14BrF2N3O2/c1-9(22-23-18(26)12-7-10(19)3-6-16(12)25)15-8-11-14(24(15)2)5-4-13(20)17(11)21/h3-8,25H,1-2H3,(H,23,26)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402632
PNG
(CHEMBL2206716)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C |w:2.2|
Show InChI InChI=1S/C18H15Br2N3O2/c1-10(16-8-11-7-12(19)3-5-15(11)23(16)2)21-22-18(25)14-9-13(20)4-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402619
PNG
(CHEMBL2206171)
Show SMILES CC(=NNC(=O)c1cc(I)ccc1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H14IN3O2/c1-10(15-8-11-4-2-3-5-14(11)19-15)20-21-17(23)13-9-12(18)6-7-16(13)22/h2-9,19,22H,1H3,(H,21,23)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402634
PNG
(CHEMBL2206714)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2n1C |w:2.2|
Show InChI InChI=1S/C18H15BrFN3O2/c1-10(16-8-11-7-13(20)4-5-15(11)23(16)2)21-22-18(25)14-9-12(19)3-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402606
PNG
(CHEMBL2206142)
Show SMILES CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C |w:3.3|
Show InChI InChI=1S/C19H17Br2N3O2/c1-3-15(17-9-11-8-12(20)4-6-16(11)24(17)2)22-23-19(26)14-10-13(21)5-7-18(14)25/h4-10,25H,3H2,1-2H3,(H,23,26)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402640
PNG
(CHEMBL2206706)
Show SMILES COc1ccc2[nH]c(cc2c1)C(C)=NNC(=O)c1cc(Br)ccc1O |w:13.15|
Show InChI InChI=1S/C18H16BrN3O3/c1-10(16-8-11-7-13(25-2)4-5-15(11)20-16)21-22-18(24)14-9-12(19)3-6-17(14)23/h3-9,20,23H,1-2H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402618
PNG
(CHEMBL2206173)
Show SMILES COc1ccc(Br)cc1C(=O)NN=C(C)c1cc2ccccc2[nH]1 |w:12.12|
Show InChI InChI=1S/C18H16BrN3O2/c1-11(16-9-12-5-3-4-6-15(12)20-16)21-22-18(23)14-10-13(19)7-8-17(14)24-2/h3-10,20H,1-2H3,(H,22,23)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402641
PNG
(CHEMBL2206705)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(O)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H14BrN3O3/c1-9(15-7-10-6-12(22)3-4-14(10)19-15)20-21-17(24)13-8-11(18)2-5-16(13)23/h2-8,19,22-23H,1H3,(H,21,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402625
PNG
(CHEMBL2206162)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2s1 |w:2.2|
Show InChI InChI=1S/C16H12BrN3O2S/c1-9(16-18-12-4-2-3-5-14(12)23-16)19-20-15(22)11-8-10(17)6-7-13(11)21/h2-8,21H,1H3,(H,20,22)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402623
PNG
(CHEMBL2206165)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2n1C |w:2.2|
Show InChI InChI=1S/C17H15BrN4O2/c1-10(16-19-13-5-3-4-6-14(13)22(16)2)20-21-17(24)12-9-11(18)7-8-15(12)23/h3-9,23H,1-2H3,(H,21,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402633
PNG
(CHEMBL2206715)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2n1C |w:2.2|
Show InChI InChI=1S/C18H15BrClN3O2/c1-10(16-8-11-7-13(20)4-5-15(11)23(16)2)21-22-18(25)14-9-12(19)3-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402616
PNG
(CHEMBL2206175)
Show SMILES CCOCOc1ccccc1C(=O)NN=C(C)c1cc2cc(Br)ccc2[nH]1 |w:14.14|
Show InChI InChI=1S/C20H20BrN3O3/c1-3-26-12-27-19-7-5-4-6-16(19)20(25)24-23-13(2)18-11-14-10-15(21)8-9-17(14)22-18/h4-11,22H,3,12H2,1-2H3,(H,24,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402626
PNG
(CHEMBL2206723)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2s1 |w:2.2|
Show InChI InChI=1S/C17H13BrN2O2S/c1-10(16-8-11-4-2-3-5-15(11)23-16)19-20-17(22)13-9-12(18)6-7-14(13)21/h2-9,21H,1H3,(H,20,22)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402613
PNG
(CHEMBL2206180)
Show SMILES COc1cc(O)c(cc1Br)C(=O)NN=C(C)c1cc2ccccc2[nH]1 |w:13.13|
Show InChI InChI=1S/C18H16BrN3O3/c1-10(15-7-11-5-3-4-6-14(11)20-15)21-22-18(24)12-8-13(19)17(25-2)9-16(12)23/h3-9,20,23H,1-2H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402635
PNG
(CHEMBL2206713)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C |w:2.2|
Show InChI InChI=1S/C18H16BrN3O2/c1-11(16-9-12-5-3-4-6-15(12)22(16)2)20-21-18(24)14-10-13(19)7-8-17(14)23/h3-10,23H,1-2H3,(H,21,24)
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Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50051060
PNG
(CHEMBL3318070)
Show SMILES CC(C)N(Cc1ccco1)C(=O)c1cc2ccc(F)cc2[nH]1
Show InChI InChI=1S/C17H17FN2O2/c1-11(2)20(10-14-4-3-7-22-14)17(21)16-8-12-5-6-13(18)9-15(12)19-16/h3-9,11,19H,10H2,1-2H3
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n/an/a 430n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor binding function 3 in eGFP-expressing human LNCAP cells containing androgen-responsive probasin-derived promoter asse...


J Med Chem 57: 6867-72 (2014)


Article DOI: 10.1021/jm500684r
BindingDB Entry DOI: 10.7270/Q29S1SNR
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402603
PNG
(CHEMBL2206151)
Show SMILES Oc1ccc(Br)cc1C(=O)NN=C(c1cc2ccccc2[nH]1)c1ccccc1 |w:11.11|
Show InChI InChI=1S/C22H16BrN3O2/c23-16-10-11-20(27)17(13-16)22(28)26-25-21(14-6-2-1-3-7-14)19-12-15-8-4-5-9-18(15)24-19/h1-13,24,27H,(H,26,28)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402608
PNG
(CHEMBL2206140)
Show SMILES COc1ccc(Br)cc1C(=O)NN=Cc1cc2ccccc2[nH]1 |w:13.14|
Show InChI InChI=1S/C17H14BrN3O2/c1-23-16-7-6-12(18)9-14(16)17(22)21-19-10-13-8-11-4-2-3-5-15(11)20-13/h2-10,20H,1H3,(H,21,22)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402604
PNG
(CHEMBL2206144)
Show SMILES CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C |w:3.3|
Show InChI InChI=1S/C19H18BrN3O2/c1-3-15(17-10-12-6-4-5-7-16(12)23(17)2)21-22-19(25)14-11-13(20)8-9-18(14)24/h4-11,24H,3H2,1-2H3,(H,22,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402612
PNG
(CHEMBL2206181)
Show SMILES CC(=NNC(=O)c1cc(I)ccc1O)c1cc2ccccc2n1C |w:2.2|
Show InChI InChI=1S/C18H16IN3O2/c1-11(16-9-12-5-3-4-6-15(12)22(16)2)20-21-18(24)14-10-13(19)7-8-17(14)23/h3-10,23H,1-2H3,(H,21,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50359009
PNG
(CHEMBL1924002)
Show SMILES NS(=O)(=O)c1ccc2N[C@@H]([C@H]3CC=C[C@H]3c2c1)c1ccc(Br)cc1 |r,c:12|
Show InChI InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18-/m1/s1
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University of British Columbia

Curated by ChEMBL


Assay Description
Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric ana...


J Med Chem 54: 8563-73 (2011)


Article DOI: 10.1021/jm201098n
BindingDB Entry DOI: 10.7270/Q2QC03X8
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50051061
PNG
(CHEMBL3318069)
Show SMILES CC(C)N(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C17H17FN2O2/c1-11(2)20(10-14-4-3-7-22-14)17(21)16-9-12-8-13(18)5-6-15(12)19-16/h3-9,11,19H,10H2,1-2H3
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n/an/a 500n/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor binding function 3 in human LNCAP cells containing androgen-responsive probasin-derived promoter assessed as reductio...


J Med Chem 57: 6867-72 (2014)


Article DOI: 10.1021/jm500684r
BindingDB Entry DOI: 10.7270/Q29S1SNR
More data for this
Ligand-Target Pair
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