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BDBM50188891 CHEMBL3828518

SMILES: COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1

InChI Key: InChIKey=XNNZURYUKHKSRF-UHFFFAOYSA-N

Data: 16 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50188891   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant HDAC11 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as r...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a 6.90n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AM...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged full length recombinant human p110gamma expressed in baculovirus expression system incubated for 1 hr by ADP-gloreagen assay


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a 3.40n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate after 30 mins by fluorescence assay


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/an/an/a 248n/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human A2780S cells assessed as tubulin acetylation incubated for 6 hrs by cytoblot assay


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a 0.450n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC ...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a 3.90n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant HDAC2 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as re...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a 2.60n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cell...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a 93n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal His-tagged human recombinant HDAC8 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as su...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a>1.00E+3n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST/C-terminal His-tagged human recombinant HDAC4 (627 to 1084 residues) expressed in baculovirus infected insect Sf9 cells ...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a>1.00E+3n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC5 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a>1.00E+3n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a>1.00E+3n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-g...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a>1.00E+3n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human recombinant HDAC9 (604 to 1066 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptid...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a 7.80n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant HDAC6 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as re...


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50188891
PNG
(CHEMBL3828518)
Show SMILES COc1ccc(cc1)-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(cn3)C(=O)NO)n(C)c2n1
Show InChI InChI=1S/C24H27N9O4/c1-31(24-25-12-16(13-26-24)23(34)30-35)14-18-27-19-21(32(18)2)28-20(15-4-6-17(36-3)7-5-15)29-22(19)33-8-10-37-11-9-33/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human p110beta expressed in baculovirus infected insect Sf9 cells incubated for 1 hr by ADP-gloreagen assay


J Med Chem 59: 5488-504 (2016)


BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair