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BDBM50398725 CHEMBL2179249::US9409858, 5b::US9751832, Compound 5b

SMILES: COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO

InChI Key: InChIKey=MQGIMYGUJWRQDY-UHFFFAOYSA-N

Data: 6 IC50

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 6 hits for monomerid = 50398725   
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 1


(Homo sapiens (Human))
BDBM50398725
PNG
(CHEMBL2179249 | US9409858, 5b | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C19H23N3O5/c1-27-17-6-3-2-5-16(17)20-19(25)22(11-4-12-23)13-14-7-9-15(10-8-14)18(24)21-26/h2-3,5-10,23,26H,4,11-13H2,1H3,(H,20,25)(H,21,24)
PDB
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PC sid
UniChem
US Patent
n/an/a 1.91E+3n/an/an/an/a8.0n/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent


Assay Description
HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a bacu...


US Patent US9409858 (2016)


BindingDB Entry DOI: 10.7270/Q21V5CWN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398725
PNG
(CHEMBL2179249 | US9409858, 5b | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C19H23N3O5/c1-27-17-6-3-2-5-16(17)20-19(25)22(11-4-12-23)13-14-7-9-15(10-8-14)18(24)21-26/h2-3,5-10,23,26H,4,11-13H2,1H3,(H,20,25)(H,21,24)
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PC cid
PC sid
UniChem
US Patent
n/an/a 2.38n/an/an/an/a8.0n/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent


Assay Description
HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a bacu...


US Patent US9409858 (2016)


BindingDB Entry DOI: 10.7270/Q21V5CWN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398725
PNG
(CHEMBL2179249 | US9409858, 5b | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C19H23N3O5/c1-27-17-6-3-2-5-16(17)20-19(25)22(11-4-12-23)13-14-7-9-15(10-8-14)18(24)21-26/h2-3,5-10,23,26H,4,11-13H2,1H3,(H,20,25)(H,21,24)
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PC cid
PC sid
UniChem
US Patent
n/an/a 2.38n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50398725
PNG
(CHEMBL2179249 | US9409858, 5b | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C19H23N3O5/c1-27-17-6-3-2-5-16(17)20-19(25)22(11-4-12-23)13-14-7-9-15(10-8-14)18(24)21-26/h2-3,5-10,23,26H,4,11-13H2,1H3,(H,20,25)(H,21,24)
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Article
PubMed
n/an/a 1.91E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50398725
PNG
(CHEMBL2179249 | US9409858, 5b | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C19H23N3O5/c1-27-17-6-3-2-5-16(17)20-19(25)22(11-4-12-23)13-14-7-9-15(10-8-14)18(24)21-26/h2-3,5-10,23,26H,4,11-13H2,1H3,(H,20,25)(H,21,24)
PDB
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.91E+3n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.; Board of Trustees of the University of Illinois

US Patent




US Patent US9751832 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398725
PNG
(CHEMBL2179249 | US9409858, 5b | US9751832, Compoun...)
Show SMILES COc1ccccc1NC(=O)N(CCCO)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C19H23N3O5/c1-27-17-6-3-2-5-16(17)20-19(25)22(11-4-12-23)13-14-7-9-15(10-8-14)18(24)21-26/h2-3,5-10,23,26H,4,11-13H2,1H3,(H,20,25)(H,21,24)
PDB
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NCI pathway
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UniProtKB/TrEMBL

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antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.38n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate


J Med Chem 55: 9891-9 (2012)


Article DOI: 10.1021/jm301098e
BindingDB Entry DOI: 10.7270/Q2WQ04XP
More data for this
Ligand-Target Pair