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Compile Data Set for Download or QSAR

Found 569 hits with Last Name = 'yates' and Initial = 'cm'   
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
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353121
PNG
(CHEMBL1829295)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C32H53N7O2/c1-24(2)37-15-8-16-39(20-19-37)32-34-28-23-30(41-21-9-14-36-12-6-7-13-36)29(40-5)22-27(28)31(35-32)33-26-10-17-38(18-11-26)25(3)4/h22-26H,6-21H2,1-5H3,(H,33,34,35)
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n/an/a 2n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353120
PNG
(CHEMBL1829294)
Show SMILES CCN1CCCN(CC1)c1nc(NC2CCN(CC2)C(C)C)c2cc(OC)c(OCCCN3CCCC3)cc2n1
Show InChI InChI=1S/C31H51N7O2/c1-5-35-14-8-16-38(20-19-35)31-33-27-23-29(40-21-9-15-36-12-6-7-13-36)28(39-4)22-26(27)30(34-31)32-25-10-17-37(18-11-25)24(2)3/h22-25H,5-21H2,1-4H3,(H,32,33,34)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 6.31n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induce...


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 6.31n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353123
PNG
(CHEMBL1829297)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C36H59N7O2/c1-28(2)42-20-13-30(14-21-42)37-35-31-25-33(44-3)34(45-24-10-18-40-15-7-8-16-40)26-32(31)38-36(39-35)43-19-9-17-41(22-23-43)27-29-11-5-4-6-12-29/h25-26,28-30H,4-24,27H2,1-3H3,(H,37,38,39)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PR


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353133
PNG
(CHEMBL1828637)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C33H55N7O2/c1-25(2)38-16-9-17-40(21-20-38)33-35-29-24-31(42-22-10-15-37-13-7-6-8-14-37)30(41-5)23-28(29)32(36-33)34-27-11-18-39(19-12-27)26(3)4/h23-27H,6-22H2,1-5H3,(H,34,35,36)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50323808
PNG
(6-Methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-meth...)
Show SMILES COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN1CCCC1)N1CCCN(C)CC1
Show InChI InChI=1S/C28H45N7O2/c1-32-10-6-14-35(18-17-32)28-30-24-21-26(37-19-7-13-34-11-4-5-12-34)25(36-3)20-23(24)27(31-28)29-22-8-15-33(2)16-9-22/h20-22H,4-19H2,1-3H3,(H,29,30,31)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50323813
PNG
(7-(2-(2-(Dimethylamino)ethoxy)ethoxy)-6-methoxy-2-...)
Show SMILES COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCOCCN(C)C)N1CCCN(C)CC1
Show InChI InChI=1S/C27H45N7O3/c1-31(2)15-16-36-17-18-37-25-20-23-22(19-24(25)35-5)26(28-21-7-11-33(4)12-8-21)30-27(29-23)34-10-6-9-32(3)13-14-34/h19-21H,6-18H2,1-5H3,(H,28,29,30)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353125
PNG
(CHEMBL1829299)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C36H53N7O2/c1-28(2)42-20-13-30(14-21-42)37-35-31-25-33(44-3)34(45-24-10-18-40-15-7-8-16-40)26-32(31)38-36(39-35)43-19-9-17-41(22-23-43)27-29-11-5-4-6-12-29/h4-6,11-12,25-26,28,30H,7-10,13-24,27H2,1-3H3,(H,37,38,39)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416082
PNG
(CHEMBL1085625)
Show SMILES CCS(=O)(=O)Nc1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H17F4N3O2S/c1-2-32(30,31)28-17-6-9-19(20(12-17)22(24,25)26)14-3-10-21-15(11-14)13-27-29(21)18-7-4-16(23)5-8-18/h3-13,28H,2H2,1H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416100
PNG
(CHEMBL1086484)
Show SMILES Fc1ccc(cc1)-n1ncc2cc(ccc12)-c1ccc(NS(=O)(=O)Cc2ccccc2)cc1C(F)(F)F
Show InChI InChI=1S/C27H19F4N3O2S/c28-21-7-10-23(11-8-21)34-26-13-6-19(14-20(26)16-32-34)24-12-9-22(15-25(24)27(29,30)31)33-37(35,36)17-18-4-2-1-3-5-18/h1-16,33H,17H2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Activity at GR in human A549 cells by NF-kappaB transrepression assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353124
PNG
(CHEMBL1829298)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCN(CC1)c1ccccc1
Show InChI InChI=1S/C35H51N7O2/c1-27(2)40-20-13-28(14-21-40)36-34-30-25-32(43-3)33(44-24-10-17-39-15-7-8-16-39)26-31(30)37-35(38-34)42-19-9-18-41(22-23-42)29-11-5-4-6-12-29/h4-6,11-12,25-28H,7-10,13-24H2,1-3H3,(H,36,37,38)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416100
PNG
(CHEMBL1086484)
Show SMILES Fc1ccc(cc1)-n1ncc2cc(ccc12)-c1ccc(NS(=O)(=O)Cc2ccccc2)cc1C(F)(F)F
Show InChI InChI=1S/C27H19F4N3O2S/c28-21-7-10-23(11-8-21)34-26-13-6-19(14-20(26)16-32-34)24-12-9-22(15-25(24)27(29,30)31)33-37(35,36)17-18-4-2-1-3-5-18/h1-16,33H,17H2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416081
PNG
(CHEMBL1084360)
Show SMILES CS(=O)(=O)Nc1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N3O2S/c1-31(29,30)27-16-5-8-18(19(11-16)21(23,24)25)13-2-9-20-14(10-13)12-26-28(20)17-6-3-15(22)4-7-17/h2-12,27H,1H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353119
PNG
(CHEMBL1829293)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCN(C)CC1
Show InChI InChI=1S/C30H49N7O2/c1-23(2)36-16-9-24(10-17-36)31-29-25-21-27(38-4)28(39-20-8-14-35-12-5-6-13-35)22-26(25)32-30(33-29)37-15-7-11-34(3)18-19-37/h21-24H,5-20H2,1-4H3,(H,31,32,33)
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University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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n/an/a 10n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human IMR90 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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n/an/a 10n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human MCF7 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353134
PNG
(CHEMBL1829306)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(C)CC1
Show InChI InChI=1S/C34H55N7O2/c1-38-15-9-19-41(23-22-38)34-36-30-26-32(43-24-10-18-39-16-7-4-8-17-39)31(42-2)25-29(30)33(37-34)35-27-13-20-40(21-14-27)28-11-5-3-6-12-28/h25-28H,3-24H2,1-2H3,(H,35,36,37)
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n/an/a 11n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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n/an/a 12n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human PC3 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353128
PNG
(CHEMBL1231795)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
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n/an/a 12n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416078
PNG
(CHEMBL1083487)
Show SMILES CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H19F4N3O2S/c1-33(21-5-3-2-4-6-21)37(35,36)23-12-13-24(25(16-23)27(29,30)31)18-7-14-26-19(15-18)17-32-34(26)22-10-8-20(28)9-11-22/h2-17H,1H3
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416085
PNG
(CHEMBL1082837)
Show SMILES CC(C)NS(=O)(=O)c1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H19F4N3O2S/c1-14(2)29-33(31,32)19-8-9-20(21(12-19)23(25,26)27)15-3-10-22-16(11-15)13-28-30(22)18-6-4-17(24)5-7-18/h3-14,29H,1-2H3
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416102
PNG
(CHEMBL1083709)
Show SMILES CC(C)S(=O)(=O)Nc1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H19F4N3O2S/c1-14(2)33(31,32)29-18-6-9-20(21(12-18)23(25,26)27)15-3-10-22-16(11-15)13-28-30(22)19-7-4-17(24)5-8-19/h3-14,29H,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416101
PNG
(CHEMBL1082780)
Show SMILES Fc1ccc(cc1)-n1ncc2cc(ccc12)-c1ccc(NS(=O)(=O)c2ccsc2)cc1C(F)(F)F
Show InChI InChI=1S/C24H15F4N3O2S2/c25-17-2-5-19(6-3-17)31-23-8-1-15(11-16(23)13-29-31)21-7-4-18(12-22(21)24(26,27)28)30-35(32,33)20-9-10-34-14-20/h1-14,30H
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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n/an/a 14n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human 22Rv1 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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n/an/a<15n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of GLP assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416072
PNG
(CHEMBL1084632)
Show SMILES CCCS(=O)(=O)Nc1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H19F4N3O2S/c1-2-11-33(31,32)29-18-6-9-20(21(13-18)23(25,26)27)15-3-10-22-16(12-15)14-28-30(22)19-7-4-17(24)5-8-19/h3-10,12-14,29H,2,11H2,1H3
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416103
PNG
(CHEMBL1084013)
Show SMILES COc1cccc(c1)S(=O)(=O)Nc1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H19F4N3O3S/c1-37-22-3-2-4-23(15-22)38(35,36)33-20-8-11-24(25(14-20)27(29,30)31)17-5-12-26-18(13-17)16-32-34(26)21-9-6-19(28)7-10-21/h2-16,33H,1H3
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416077
PNG
(CHEMBL1086115)
Show SMILES CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H21F4N3O2S/c1-2-34(22-6-4-3-5-7-22)38(36,37)24-13-14-25(26(17-24)28(30,31)32)19-8-15-27-20(16-19)18-33-35(27)23-11-9-21(29)10-12-23/h3-18H,2H2,1H3
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416073
PNG
(CHEMBL1086086)
Show SMILES OCCNS(=O)(=O)c1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H17F4N3O3S/c23-16-2-4-17(5-3-16)29-21-8-1-14(11-15(21)13-27-29)19-7-6-18(12-20(19)22(24,25)26)33(31,32)28-9-10-30/h1-8,11-13,28,30H,9-10H2
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416075
PNG
(CHEMBL1086260)
Show SMILES CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H23F4N3O2S/c1-19(2)36(24-6-4-3-5-7-24)39(37,38)25-13-14-26(27(17-25)29(31,32)33)20-8-15-28-21(16-20)18-34-35(28)23-11-9-22(30)10-12-23/h3-19H,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416076
PNG
(CHEMBL1086116)
Show SMILES CCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H23F4N3O2S/c1-2-16-35(23-6-4-3-5-7-23)39(37,38)25-13-14-26(27(18-25)29(31,32)33)20-8-15-28-21(17-20)19-34-36(28)24-11-9-22(30)10-12-24/h3-15,17-19H,2,16H2,1H3
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n/an/a 15.8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416071
PNG
(CHEMBL1083783)
Show SMILES Fc1ccc(cc1)-n1ncc2cc(ccc12)-c1ccc(NS(=O)(=O)c2ccccc2)cc1C(F)(F)F
Show InChI InChI=1S/C26H17F4N3O2S/c27-19-7-10-21(11-8-19)33-25-13-6-17(14-18(25)16-31-33)23-12-9-20(15-24(23)26(28,29)30)32-36(34,35)22-4-2-1-3-5-22/h1-16,32H
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353126
PNG
(CHEMBL1829300)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCCC1
Show InChI InChI=1S/C29H46N6O2/c1-22(2)34-17-10-23(11-18-34)30-28-24-20-26(36-3)27(37-19-9-14-33-12-7-8-13-33)21-25(24)31-29(32-28)35-15-5-4-6-16-35/h20-23H,4-19H2,1-3H3,(H,30,31,32)
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n/an/a 16n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
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n/an/a 18n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human MCF7 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416074
PNG
(CHEMBL1085853)
Show SMILES CCNS(=O)(=O)c1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H17F4N3O2S/c1-2-28-32(30,31)18-8-9-19(20(12-18)22(24,25)26)14-3-10-21-15(11-14)13-27-29(21)17-6-4-16(23)5-7-17/h3-13,28H,2H2,1H3
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n/an/a 19.9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353127
PNG
(CHEMBL1829301)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCCCC1
Show InChI InChI=1S/C30H48N6O2/c1-23(2)35-18-11-24(12-19-35)31-29-25-21-27(37-3)28(38-20-10-15-34-13-8-9-14-34)22-26(25)32-30(33-29)36-16-6-4-5-7-17-36/h21-24H,4-20H2,1-3H3,(H,31,32,33)
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n/an/a 20n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353130
PNG
(CHEMBL1829303)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCOCCN(C)C)C1CCCCC1
Show InChI InChI=1S/C29H47N5O3/c1-21(2)34-13-11-23(12-14-34)30-29-24-19-26(35-5)27(37-18-17-36-16-15-33(3)4)20-25(24)31-28(32-29)22-9-7-6-8-10-22/h19-23H,6-18H2,1-5H3,(H,30,31,32)
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n/an/a 21n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353122
PNG
(CHEMBL1829296)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCCN(CC1)C1CCCCC1
Show InChI InChI=1S/C35H57N7O2/c1-27(2)40-20-13-28(14-21-40)36-34-30-25-32(43-3)33(44-24-10-17-39-15-7-8-16-39)26-31(30)37-35(38-34)42-19-9-18-41(22-23-42)29-11-5-4-6-12-29/h25-29H,4-24H2,1-3H3,(H,36,37,38)
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n/an/a 22n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
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n/an/a 24n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human 22Rv1 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
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n/an/a 25n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50323809
PNG
(6-Methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-meth...)
Show SMILES COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(C)CC1
Show InChI InChI=1S/C29H47N7O2/c1-33-11-7-15-36(19-18-33)29-31-25-22-27(38-20-8-14-35-12-5-4-6-13-35)26(37-3)21-24(25)28(32-29)30-23-9-16-34(2)17-10-23/h21-23H,4-20H2,1-3H3,(H,30,31,32)
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n/an/a 25n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416104
PNG
(CHEMBL1086261)
Show SMILES CCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3n(ncc3c2)-c2ccc(F)cc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H25F4N3O2S/c1-2-3-17-36(24-7-5-4-6-8-24)40(38,39)26-14-15-27(28(19-26)30(32,33)34)21-9-16-29-22(18-21)20-35-37(29)25-12-10-23(31)11-13-25/h4-16,18-20H,2-3,17H2,1H3
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n/an/a 25.1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50416084
PNG
(CHEMBL1083149)
Show SMILES Fc1ccc(cc1)-n1ncc2cc(ccc12)-c1ccc(cc1C(F)(F)F)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C26H17F4N3O2S/c27-19-7-9-21(10-8-19)33-25-13-6-17(14-18(25)16-31-33)23-12-11-22(15-24(23)26(28,29)30)36(34,35)32-20-4-2-1-3-5-20/h1-16,32H
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n/an/a 25.1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay


J Med Chem 53: 4531-44 (2010)


Article DOI: 10.1021/jm100447c
BindingDB Entry DOI: 10.7270/Q20003BB
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353132
PNG
(CHEMBL1829305)
Show SMILES COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
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n/an/a 26n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human PC3 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353131
PNG
(CHEMBL1829304)
Show SMILES COc1cc2c(NC3CCN(CC3)C3CCCCC3)nc(nc2cc1OCCCN1CCCCC1)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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n/an/a 26n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353135
PNG
(CHEMBL1829307)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCCC1)N1CCCCCC1
Show InChI InChI=1S/C31H50N6O2/c1-24(2)36-19-12-25(13-20-36)32-30-26-22-28(38-3)29(39-21-11-16-35-14-7-6-8-15-35)23-27(26)33-31(34-30)37-17-9-4-5-10-18-37/h22-25H,4-21H2,1-3H3,(H,32,33,34)
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n/an/a 31n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay


J Med Chem 54: 6139-50 (2011)


Article DOI: 10.1021/jm200903z
BindingDB Entry DOI: 10.7270/Q237793P
More data for this
Ligand-Target Pair
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