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Compile Data Set for Download or QSAR

Found 93 hits with Last Name = 'karumudi' and Initial = 'b'   
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
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50090462
PNG
(CHEMBL3581693)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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0.370n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233215
PNG
(CHEMBL4070169)
Show SMILES Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(\C=C\C(O)=O)cc2)c(C)c1
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0.5n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233216
PNG
(CHEMBL4081807)
Show SMILES Cc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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0.570n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233203
PNG
(CHEMBL4098867)
Show SMILES Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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0.650n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233205
PNG
(CHEMBL4059888)
Show SMILES Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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0.730n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233202
PNG
(CHEMBL4092208)
Show SMILES Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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1.30n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233204
PNG
(CHEMBL4094499)
Show SMILES Cc1cccc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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2n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233216
PNG
(CHEMBL4081807)
Show SMILES Cc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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n/an/a 2.40n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233205
PNG
(CHEMBL4059888)
Show SMILES Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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n/an/a 3.10n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233204
PNG
(CHEMBL4094499)
Show SMILES Cc1cccc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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n/an/a 4.20n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50233215
PNG
(CHEMBL4070169)
Show SMILES Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(\C=C\C(O)=O)cc2)c(C)c1
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n/an/a 4.5n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50233203
PNG
(CHEMBL4098867)
Show SMILES Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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n/an/a 8.80n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Acyl coenzyme A:cholesterol acyltransferase


(Homo sapiens (Human))
BDBM50233191
PNG
(CHEMBL4095556)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(Br)cc1 |t:2|
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n/an/a 8.80n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Acyl coenzyme A:cholesterol acyltransferase


(Homo sapiens (Human))
BDBM50233194
PNG
(CHEMBL4087100)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(Cl)cc1 |t:2|
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n/an/a 11n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50090462
PNG
(CHEMBL3581693)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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n/an/a 11n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Acyl coenzyme A:cholesterol acyltransferase


(Homo sapiens (Human))
BDBM50233189
PNG
(CHEMBL4090451)
Show SMILES CN(C1=CC(=O)C(=O)c2ccccc12)c1ccc(C)cc1 |t:2|
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n/an/a 17n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50233202
PNG
(CHEMBL4092208)
Show SMILES Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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n/an/a 17n/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL




J Med Chem 60: 1325-1342 (2017)


BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Histone deacetylase 1


(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 29n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(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 34n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232053
PNG
(CHEMBL271741 | N-(4-amino-biphenyl-3-yl)-benzamide...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)21-19(22)15-9-5-2-6-10-15/h1-13H,20H2,(H,21,22)
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n/an/a 52n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387965
PNG
(CHEMBL2057824)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(cc1)N=[N+]=[N-])-c1cccs1
Show InChI InChI=1S/C17H13N5OS/c18-14-8-5-12(16-2-1-9-24-16)10-15(14)20-17(23)11-3-6-13(7-4-11)21-22-19/h1-10H,18H2,(H,20,23)
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n/an/a 70n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387965
PNG
(CHEMBL2057824)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(cc1)N=[N+]=[N-])-c1cccs1
Show InChI InChI=1S/C17H13N5OS/c18-14-8-5-12(16-2-1-9-24-16)10-15(14)20-17(23)11-3-6-13(7-4-11)21-22-19/h1-10H,18H2,(H,20,23)
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n/an/a 110n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387967
PNG
(CHEMBL2057823)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(cc1)N=[N+]=[N-])-c1ccccc1
Show InChI InChI=1S/C19H15N5O/c20-17-11-8-15(13-4-2-1-3-5-13)12-18(17)22-19(25)14-6-9-16(10-7-14)23-24-21/h1-12H,20H2,(H,22,25)
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n/an/a 140n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50232053
PNG
(CHEMBL271741 | N-(4-amino-biphenyl-3-yl)-benzamide...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)21-19(22)15-9-5-2-6-10-15/h1-13H,20H2,(H,21,22)
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n/an/a 140n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(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 200n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387967
PNG
(CHEMBL2057823)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(cc1)N=[N+]=[N-])-c1ccccc1
Show InChI InChI=1S/C19H15N5O/c20-17-11-8-15(13-4-2-1-3-5-13)12-18(17)22-19(25)14-6-9-16(10-7-14)23-24-21/h1-12H,20H2,(H,22,25)
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UniChem
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n/an/a 210n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(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 260n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387973
PNG
(CHEMBL2057822)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1)-c1cccs1
Show InChI InChI=1S/C27H23N9O3S/c28-23-8-7-21(25-2-1-9-40-25)13-24(23)33-26(37)20-5-3-17(4-6-20)14-31-27(38)39-16-19-10-18(15-32-35-29)11-22(12-19)34-36-30/h1-13H,14-16,28H2,(H,31,38)(H,33,37)
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n/an/a 300n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387966
PNG
(CHEMBL2057820)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccc(c2)N=[N+]=[N-])cc1)-c1ccccc1
Show InChI InChI=1S/C28H24N6O3/c29-25-14-13-23(21-6-2-1-3-7-21)16-26(25)32-27(35)22-11-9-19(10-12-22)17-31-28(36)37-18-20-5-4-8-24(15-20)33-34-30/h1-16H,17-18,29H2,(H,31,36)(H,32,35)
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n/an/a 320n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387964
PNG
(CHEMBL2057821)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1)-c1ccccc1
Show InChI InChI=1S/C29H25N9O3/c30-26-11-10-24(22-4-2-1-3-5-22)15-27(26)35-28(39)23-8-6-19(7-9-23)16-33-29(40)41-18-21-12-20(17-34-37-31)13-25(14-21)36-38-32/h1-15H,16-18,30H2,(H,33,40)(H,35,39)
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n/an/a 350n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50232053
PNG
(CHEMBL271741 | N-(4-amino-biphenyl-3-yl)-benzamide...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)21-19(22)15-9-5-2-6-10-15/h1-13H,20H2,(H,21,22)
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n/an/a 350n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232053
PNG
(CHEMBL271741 | N-(4-amino-biphenyl-3-yl)-benzamide...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)21-19(22)15-9-5-2-6-10-15/h1-13H,20H2,(H,21,22)
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n/an/a 410n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387965
PNG
(CHEMBL2057824)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(cc1)N=[N+]=[N-])-c1cccs1
Show InChI InChI=1S/C17H13N5OS/c18-14-8-5-12(16-2-1-9-24-16)10-15(14)20-17(23)11-3-6-13(7-4-11)21-22-19/h1-10H,18H2,(H,20,23)
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n/an/a 690n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50229191
PNG
(CHEMBL252409 | US9096559, 15 | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H25N3O3/c29-25-16-15-24(22-9-5-2-6-10-22)17-26(25)31-27(32)23-13-11-20(12-14-23)18-30-28(33)34-19-21-7-3-1-4-8-21/h1-17H,18-19,29H2,(H,30,33)(H,31,32)
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n/an/a 740n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387971
PNG
(CHEMBL2057828)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(OCCN=[N+]=[N-])c(c1)N=[N+]=[N-])-c1cccs1
Show InChI InChI=1S/C19H16N8O2S/c20-14-5-3-12(18-2-1-9-30-18)10-15(14)24-19(28)13-4-6-17(16(11-13)25-27-22)29-8-7-23-26-21/h1-6,9-11H,7-8,20H2,(H,24,28)
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n/an/a 750n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387966
PNG
(CHEMBL2057820)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccc(c2)N=[N+]=[N-])cc1)-c1ccccc1
Show InChI InChI=1S/C28H24N6O3/c29-25-14-13-23(21-6-2-1-3-7-21)16-26(25)32-27(35)22-11-9-19(10-12-22)17-31-28(36)37-18-20-5-4-8-24(15-20)33-34-30/h1-16H,17-18,29H2,(H,31,36)(H,32,35)
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n/an/a 780n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387970
PNG
(CHEMBL2057827)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(OCCN=[N+]=[N-])c(c1)N=[N+]=[N-])-c1ccccc1
Show InChI InChI=1S/C21H18N8O2/c22-17-8-6-15(14-4-2-1-3-5-14)12-18(17)26-21(30)16-7-9-20(19(13-16)27-29-24)31-11-10-25-28-23/h1-9,12-13H,10-11,22H2,(H,26,30)
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n/an/a 830n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387964
PNG
(CHEMBL2057821)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1)-c1ccccc1
Show InChI InChI=1S/C29H25N9O3/c30-26-11-10-24(22-4-2-1-3-5-22)15-27(26)35-28(39)23-8-6-19(7-9-23)16-33-29(40)41-18-21-12-20(17-34-37-31)13-25(14-21)36-38-32/h1-15H,16-18,30H2,(H,33,40)(H,35,39)
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n/an/a 990n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387973
PNG
(CHEMBL2057822)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1)-c1cccs1
Show InChI InChI=1S/C27H23N9O3S/c28-23-8-7-21(25-2-1-9-40-25)13-24(23)33-26(37)20-5-3-17(4-6-20)14-31-27(38)39-16-19-10-18(15-32-35-29)11-22(12-19)34-36-30/h1-13H,14-16,28H2,(H,31,38)(H,33,37)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387966
PNG
(CHEMBL2057820)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccc(c2)N=[N+]=[N-])cc1)-c1ccccc1
Show InChI InChI=1S/C28H24N6O3/c29-25-14-13-23(21-6-2-1-3-7-21)16-26(25)32-27(35)22-11-9-19(10-12-22)17-31-28(36)37-18-20-5-4-8-24(15-20)33-34-30/h1-16H,17-18,29H2,(H,31,36)(H,32,35)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387967
PNG
(CHEMBL2057823)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(cc1)N=[N+]=[N-])-c1ccccc1
Show InChI InChI=1S/C19H15N5O/c20-17-11-8-15(13-4-2-1-3-5-13)12-18(17)22-19(25)14-6-9-16(10-7-14)23-24-21/h1-12H,20H2,(H,22,25)
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n/an/a 1.05E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387964
PNG
(CHEMBL2057821)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1)-c1ccccc1
Show InChI InChI=1S/C29H25N9O3/c30-26-11-10-24(22-4-2-1-3-5-22)15-27(26)35-28(39)23-8-6-19(7-9-23)16-33-29(40)41-18-21-12-20(17-34-37-31)13-25(14-21)36-38-32/h1-15H,16-18,30H2,(H,33,40)(H,35,39)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50232053
PNG
(CHEMBL271741 | N-(4-amino-biphenyl-3-yl)-benzamide...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)21-19(22)15-9-5-2-6-10-15/h1-13H,20H2,(H,21,22)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387965
PNG
(CHEMBL2057824)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(cc1)N=[N+]=[N-])-c1cccs1
Show InChI InChI=1S/C17H13N5OS/c18-14-8-5-12(16-2-1-9-24-16)10-15(14)20-17(23)11-3-6-13(7-4-11)21-22-19/h1-10H,18H2,(H,20,23)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387973
PNG
(CHEMBL2057822)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1)-c1cccs1
Show InChI InChI=1S/C27H23N9O3S/c28-23-8-7-21(25-2-1-9-40-25)13-24(23)33-26(37)20-5-3-17(4-6-20)14-31-27(38)39-16-19-10-18(15-32-35-29)11-22(12-19)34-36-30/h1-13H,14-16,28H2,(H,31,38)(H,33,37)
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n/an/a 1.21E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387968
PNG
(CHEMBL2057825)
Show SMILES Nc1ccc(cc1NC(=O)c1cc(CN=[N+]=[N-])cc(c1)N=[N+]=[N-])-c1cccs1
Show InChI InChI=1S/C18H14N8OS/c19-15-4-3-12(17-2-1-5-28-17)9-16(15)23-18(27)13-6-11(10-22-25-20)7-14(8-13)24-26-21/h1-9H,10,19H2,(H,23,27)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50229191
PNG
(CHEMBL252409 | US9096559, 15 | [4-(4-amino-bipheny...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H25N3O3/c29-25-16-15-24(22-9-5-2-6-10-22)17-26(25)31-27(32)23-13-11-20(12-14-23)18-30-28(33)34-19-21-7-3-1-4-8-21/h1-17H,18-19,29H2,(H,30,33)(H,31,32)
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n/an/a 1.88E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectroflu...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387967
PNG
(CHEMBL2057823)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(cc1)N=[N+]=[N-])-c1ccccc1
Show InChI InChI=1S/C19H15N5O/c20-17-11-8-15(13-4-2-1-3-5-13)12-18(17)22-19(25)14-6-9-16(10-7-14)23-24-21/h1-12H,20H2,(H,22,25)
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50387968
PNG
(CHEMBL2057825)
Show SMILES Nc1ccc(cc1NC(=O)c1cc(CN=[N+]=[N-])cc(c1)N=[N+]=[N-])-c1cccs1
Show InChI InChI=1S/C18H14N8OS/c19-15-4-3-12(17-2-1-5-28-17)9-16(15)23-18(27)13-6-11(10-22-25-20)7-14(8-13)24-26-21/h1-9H,10,19H2,(H,23,27)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 24 hrs measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387964
PNG
(CHEMBL2057821)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1)-c1ccccc1
Show InChI InChI=1S/C29H25N9O3/c30-26-11-10-24(22-4-2-1-3-5-22)15-27(26)35-28(39)23-8-6-19(7-9-23)16-33-29(40)41-18-21-12-20(17-34-37-31)13-25(14-21)36-38-32/h1-15H,16-18,30H2,(H,33,40)(H,35,39)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofl...


Bioorg Med Chem Lett 22: 5025-30 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.017
BindingDB Entry DOI: 10.7270/Q2F76DNT
More data for this
Ligand-Target Pair
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