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BDBM50016945 CHEMBL3286736

SMILES: Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1ccc(F)cc1

InChI Key: InChIKey=BRPCQVRPLNOXLB-UHFFFAOYSA-N

Data: 1 KI  1 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 2 hits for monomerid = 50016945   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50016945
PNG
(CHEMBL3286736)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H24FN5O3/c26-19-5-1-16(2-6-19)17-3-7-20(27)21(13-17)30-23(32)18-4-8-22(28-14-18)31-11-9-25(10-12-31)15-29-24(33)34-25/h1-8,13-14H,9-12,15,27H2,(H,29,33)(H,30,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50016945
PNG
(CHEMBL3286736)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H24FN5O3/c26-19-5-1-16(2-6-19)17-3-7-20(27)21(13-17)30-23(32)18-4-8-22(28-14-18)31-11-9-25(10-12-31)15-29-24(33)34-25/h1-8,13-14H,9-12,15,27H2,(H,29,33)(H,30,32)
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 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair