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BDBM50047964 CHEMBL3314869

SMILES: Nc1ccccc1NC(=O)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1

InChI Key: InChIKey=CRYKCIKWGVLKDT-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50047964   
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))
BDBM50047964
PNG
(CHEMBL3314869)
Show SMILES Nc1ccccc1NC(=O)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
Show InChI InChI=1S/C27H22N4O2/c28-23-10-3-4-11-24(23)29-27(32)20-14-12-18(13-15-20)16-25-30-31-26(33-25)17-21-8-5-7-19-6-1-2-9-22(19)21/h1-15H,16-17,28H2,(H,29,32)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.90E+3n/an/an/an/an/a25



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay


J Med Chem 57: 6259-65 (2014)


Article DOI: 10.1021/jm500303u
BindingDB Entry DOI: 10.7270/Q2KK9DFZ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50047964
PNG
(CHEMBL3314869)
Show SMILES Nc1ccccc1NC(=O)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
Show InChI InChI=1S/C27H22N4O2/c28-23-10-3-4-11-24(23)29-27(32)20-14-12-18(13-15-20)16-25-30-31-26(33-25)17-21-8-5-7-19-6-1-2-9-22(19)21/h1-15H,16-17,28H2,(H,29,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/a25



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substra...


J Med Chem 57: 6259-65 (2014)


Article DOI: 10.1021/jm500303u
BindingDB Entry DOI: 10.7270/Q2KK9DFZ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50047964
PNG
(CHEMBL3314869)
Show SMILES Nc1ccccc1NC(=O)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
Show InChI InChI=1S/C27H22N4O2/c28-23-10-3-4-11-24(23)29-27(32)20-14-12-18(13-15-20)16-25-30-31-26(33-25)17-21-8-5-7-19-6-1-2-9-22(19)21/h1-15H,16-17,28H2,(H,29,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/a25



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using histone H3 substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimet...


J Med Chem 57: 6259-65 (2014)


Article DOI: 10.1021/jm500303u
BindingDB Entry DOI: 10.7270/Q2KK9DFZ
More data for this
Ligand-Target Pair