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Compile Data Set for Download or QSAR

Found 285 hits with Last Name = 'pineda-lucena' 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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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n/an/a 0.110n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length C-terminal FLAG His-tagged human HDAC1 expressed in baculovirus infected Sf21 insect cells using RHK-K(Ac)-AMC ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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n/an/a 0.330n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length C-terminal GST fusion-tagged human HDAC2 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217448
PNG
(CHEMBL242459 | US9029401, 1471 (t-AUCB) | trans-4-...)
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(19.63,-26.42,;18.81,-25.12,;19.53,-23.76,;17.27,-25.17,;16.54,-26.54,;15.01,-26.59,;14.19,-25.28,;12.65,-25.34,;11.93,-26.7,;12.75,-28.01,;12.03,-29.36,;10.48,-29.42,;9.67,-28.12,;10.39,-26.76,;9.77,-30.78,;8.23,-30.84,;7.41,-29.54,;7.51,-32.21,;5.97,-32.27,;4.96,-33.54,;3.55,-32.98,;2.06,-33.4,;3.25,-32.13,;3.24,-30.64,;4.59,-30.16,;3.55,-31.39,;5.99,-30.74,;4.58,-32.61,;14.91,-23.93,;16.44,-23.87,)|
Show InChI InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15?,16?,17?,19-,21-,24?
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)
BDBM50560757
PNG
(CHEMBL4784283)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21|
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant rat soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575637
PNG
(CHEMBL4845706)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)C1CCCCC1
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant HDAC3 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat | US10...)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant HDAC1 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575609
PNG
(CHEMBL4852593)
Show SMILES COc1cc2c(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)cc(nc2cc1OCCCN1CCCC1)-c1ccc(C)o1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575638
PNG
(CHEMBL4847870)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccccc1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575639
PNG
(CHEMBL4858828)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)N1CCCCC1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575636
PNG
(CHEMBL4848955)
Show SMILES COc1cc2nc(C)cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC
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TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)
BDBM50560743
PNG
(CHEMBL4759592)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:12:13:16.15.20:18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13,12:13:16:20.19.18|
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant rat soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence p...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575621
PNG
(CHEMBL4865830)
Show SMILES COc1cc2c(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)cc(C)nc2cc1OCCCN1CCCC1
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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n/an/a 4.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) c...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50575609
PNG
(CHEMBL4852593)
Show SMILES COc1cc2c(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)cc(nc2cc1OCCCN1CCCC1)-c1ccc(C)o1
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged HDAC3/human N-terminal GST-agged NCOR2 using fluorogenic acetylated peptide as substrate incuba...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575640
PNG
(CHEMBL4850570)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1cc(C)oc1C
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575623
PNG
(CHEMBL4876993)
Show SMILES COc1cc2c(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)cc(nc2cc1OCC1CCNCC1)-c1ccc(C)o1
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575621
PNG
(CHEMBL4865830)
Show SMILES COc1cc2c(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)cc(C)nc2cc1OCCCN1CCCC1
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575642
PNG
(CHEMBL4854765)
Show SMILES COc1cc2nc(nc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575624
PNG
(CHEMBL4856110)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575636
PNG
(CHEMBL4848955)
Show SMILES COc1cc2nc(C)cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC
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n/an/a 7.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50351247
PNG
(CHEMBL1818385)
Show SMILES Fc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c(F)c1F |TLB:8:9:12:16.14.15,THB:14:13:10:16.15.17,14:15:12.13.18:10,17:15:12:18.9.10,17:9:12:16.14.15|
Show InChI InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)
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n/an/a 7.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50457746
PNG
(CHEMBL4208004)
Show SMILES COc1cc2c(NCC3CCN(C)CC3)cc(nc2cc1OCCCN1CCCC1)-c1ccc(C)o1
Show InChI InChI=1S/C29H40N4O3/c1-21-7-8-27(36-21)26-18-24(30-20-22-9-14-32(2)15-10-22)23-17-28(34-3)29(19-25(23)31-26)35-16-6-13-33-11-4-5-12-33/h7-8,17-19,22H,4-6,9-16,20H2,1-3H3,(H,30,31)
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of G9a (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50281297
PNG
(CHEMBL4170114)
Show SMILES COc1cc2c(NC3CCN(C)CC3)cc(nc2cc1OCCCN1CCCC1)-c1ccc(C)o1
Show InChI InChI=1S/C28H38N4O3/c1-20-7-8-26(35-20)25-18-23(29-21-9-14-31(2)15-10-21)22-17-27(33-3)28(19-24(22)30-25)34-16-6-13-32-11-4-5-12-32/h7-8,17-19,21H,4-6,9-16H2,1-3H3,(H,29,30)
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TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50191854
PNG
(CHEMBL436774 | N-(1-acetyl-piperidin-4-yl)-N'-(ada...)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:12:13:16.15.20:18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13,12:13:16:20.19.18|
Show InChI InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560744
PNG
(CHEMBL4779073)
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)O2)C3)cc1 |r,wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(20.44,-38.18,;19.62,-36.87,;20.33,-35.51,;18.08,-36.93,;17.36,-38.29,;15.82,-38.34,;15,-37.03,;13.46,-37.09,;12.74,-38.45,;13.56,-39.76,;12.84,-41.11,;11.3,-41.16,;10.47,-39.87,;11.2,-38.51,;10.58,-42.52,;9.04,-42.59,;8.23,-41.29,;8.33,-43.95,;6.79,-44.01,;5.77,-45.29,;4.37,-44.73,;2.87,-45.14,;4.07,-43.87,;4.06,-42.38,;5.41,-41.91,;4.36,-43.14,;6.8,-42.48,;5.39,-44.36,;15.71,-35.68,;17.25,-35.62,)|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50575610
PNG
(CHEMBL4872188)
Show SMILES COc1cc2c(NCc3ccc(cc3)C(=O)NO)cc(nc2cc1OCCCN1CCCC1)-c1ccc(C)o1
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TBA

Assay Description
Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50575641
PNG
(CHEMBL4871621)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)s1
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Assay Description
Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50575642
PNG
(CHEMBL4854765)
Show SMILES COc1cc2nc(nc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
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Assay Description
Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575633
PNG
(CHEMBL4855461)
Show SMILES COc1cc2nc(cc(N[C@H]3CC[C@H](CC3)C(=O)NO)c2cc1OC)-c1ccc(C)o1 |r,wU:10.9,13.16,(4.91,-22.33,;4.91,-20.79,;6.24,-20.02,;7.57,-20.79,;8.91,-20.02,;10.24,-20.78,;11.58,-20.01,;11.57,-18.46,;10.23,-17.7,;10.22,-16.16,;11.55,-15.38,;11.54,-13.84,;12.88,-13.07,;14.21,-13.83,;14.21,-15.37,;12.89,-16.14,;15.55,-13.06,;16.88,-13.83,;15.54,-11.52,;16.88,-10.75,;8.91,-18.47,;7.57,-17.71,;6.24,-18.48,;4.9,-17.71,;3.56,-18.48,;12.91,-20.77,;14.32,-20.13,;15.35,-21.27,;14.59,-22.6,;15.23,-24.01,;13.09,-22.29,)|
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TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575632
PNG
(CHEMBL4874514)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)C3CC(C3)C(=O)NO)c2cc1OC)-c1ccc(C)o1 |(23.21,-8.51,;23.21,-6.97,;24.55,-6.2,;25.88,-6.97,;27.22,-6.2,;28.55,-6.96,;29.89,-6.19,;29.88,-4.64,;28.54,-3.88,;28.53,-2.34,;29.86,-1.56,;31.2,-2.33,;31.19,-3.89,;32.52,-4.66,;33.86,-3.89,;33.87,-2.35,;32.53,-1.57,;35.19,-4.67,;35.58,-6.17,;37.07,-5.77,;36.68,-4.28,;38.4,-6.55,;38.39,-8.09,;39.74,-5.78,;41.07,-6.56,;27.22,-4.65,;25.88,-3.89,;24.55,-4.66,;23.21,-3.89,;21.87,-4.66,;31.22,-6.95,;32.63,-6.31,;33.66,-7.45,;32.9,-8.78,;33.54,-10.19,;31.4,-8.47,)|
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TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575631
PNG
(CHEMBL4869419)
Show SMILES COc1cc2nc(cc(NCC3CCN(Cc4ccc(s4)C(=O)NO)CC3)c2cc1OC)-c1ccc(C)o1
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TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575630
PNG
(CHEMBL4870578)
Show SMILES COc1cc2nc(cc(NCC3CCN(Cc4ccc(cc4)C(=O)NO)CC3)c2cc1OC)-c1ccc(C)o1
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TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575629
PNG
(CHEMBL4855823)
Show SMILES COc1cc2nc(cc(NCc3ccc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
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TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575628
PNG
(CHEMBL4862781)
Show SMILES COc1cc2nc(cc(NCC3CCC(CC3)C(=O)NO)c2cc1OC)-c1ccc(C)o1 |(18.22,-51.09,;18.22,-49.55,;19.56,-48.78,;20.89,-49.55,;22.22,-48.77,;23.56,-49.54,;24.89,-48.76,;24.88,-47.21,;23.55,-46.45,;23.54,-44.91,;24.87,-44.14,;26.21,-44.91,;26.2,-46.46,;27.53,-47.23,;28.87,-46.47,;28.87,-44.92,;27.54,-44.14,;30.2,-47.24,;30.19,-48.78,;31.53,-46.48,;32.87,-47.25,;22.22,-47.23,;20.89,-46.46,;19.56,-47.23,;18.21,-46.46,;16.88,-47.23,;26.23,-49.52,;27.63,-48.88,;28.67,-50.02,;27.91,-51.36,;28.54,-52.76,;26.4,-51.05,)|
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Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575627
PNG
(CHEMBL4863394)
Show SMILES COc1cc2nc(cc(NCc3ccc(cc3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
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TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575626
PNG
(CHEMBL4876823)
Show SMILES COc1cc2nc(cc(NCC3C4CCC3CN(C4)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
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TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575625
PNG
(CHEMBL4862662)
Show SMILES COc1cc2nc(cc(NC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
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TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575624
PNG
(CHEMBL4856110)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
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Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575635
PNG
(CHEMBL4854659)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ccc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
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Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50575640
PNG
(CHEMBL4850570)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1cc(C)oc1C
PDB

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TBA

Assay Description
Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50575639
PNG
(CHEMBL4858828)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)N1CCCCC1
PDB

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TBA

Assay Description
Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50575638
PNG
(CHEMBL4847870)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccccc1
PDB

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Assay Description
Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50575637
PNG
(CHEMBL4845706)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)C1CCCCC1
PDB

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Assay Description
Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50575636
PNG
(CHEMBL4848955)
Show SMILES COc1cc2nc(C)cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575642
PNG
(CHEMBL4854765)
Show SMILES COc1cc2nc(nc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)o1
PDB

UniProtKB/SwissProt

GoogleScholar
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UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575641
PNG
(CHEMBL4871621)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1ccc(C)s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575640
PNG
(CHEMBL4850570)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)-c1cc(C)oc1C
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50575639
PNG
(CHEMBL4858828)
Show SMILES COc1cc2nc(cc(NCC3CCN(CC3)c3ncc(cn3)C(=O)NO)c2cc1OC)N1CCCCC1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02255
BindingDB Entry DOI: 10.7270/Q2JS9V8V
More data for this
Ligand-Target Pair
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