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BDBM50027662 CHEMBL3338418

SMILES: ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1

InChI Key: InChIKey=MWLFQRZKKHIDTM-AGDOHHJYNA-N

Data: 14 IC50  2 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 16 hits for monomerid = 50027662   
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 6


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/an/an/a 1.64E+3n/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human A549 cells assessed as tubulin acetylation after 17 to 18 hrs by cytoblot assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a 6.31E+3n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a 50n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a 3.08E+4n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a 80n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a 3.50E+4n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a 48n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a 80n/an/an/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/an/an/a 1.60E+3n/an/an/an/a



Roche Innovation Center Shanghai

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human A549 cells assessed as induction of tubulin acetylation after 17 to 18 hrs by ELISA


J Med Chem 58: 2809-20 (2015)


Article DOI: 10.1021/jm502011f
BindingDB Entry DOI: 10.7270/Q2B56MF0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50027662
PNG
(CHEMBL3338418)
Show SMILES ONC(=O)c1ccc2CC[C@H](Cc2c1)Nc1nccc(n1)-c1cccnc1 |r|
Show InChI InChI=1/C20H19N5O2/c26-19(25-27)14-4-3-13-5-6-17(11-16(13)10-14)23-20-22-9-7-18(24-20)15-2-1-8-21-12-15/h1-4,7-10,12,17,27H,5-6,11H2,(H,25,26)(H,22,23,24)/t17-/s2
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n/an/a 6.31E+3n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay


J Med Chem 57: 8026-34 (2014)


Article DOI: 10.1021/jm5008962
BindingDB Entry DOI: 10.7270/Q29C700V
More data for this
Ligand-Target Pair