new BindingDB logo
myBDB logout

BDBM50387966 CHEMBL2057820

SMILES: Nc1ccc(cc1NC(=O)c1ccc(CNC(=O)OCc2cccc(c2)N=[N+]=[N-])cc1)-c1ccccc1

InChI Key: InChIKey=NYDFDOYGLBMQBE-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50387966   
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 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)
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 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 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)
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 3.80E+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))
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)
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 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))
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)
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 3.80E+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
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)
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 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