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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 1' and Ligand = 'BDBM50334366'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50334366
PNG
(CHEMBL1643308 | N-(2-aminophenyl)-3-(4-(1-(2-morph...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)C(NCCN1CCOCC1)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H32F3N5O3/c31-30(32,33)23-10-12-24(13-11-23)36-29(40)28(35-15-16-38-17-19-41-20-18-38)22-8-5-21(6-9-22)7-14-27(39)37-26-4-2-1-3-25(26)34/h1-14,28,35H,15-20,34H2,(H,36,40)(H,37,39)/b14-7+
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n/an/a 60n/an/an/an/an/an/a



Roche R&D Center-China Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 using p53 (379 to 382 residues) based fluorogenic peptide substrate


J Med Chem 55: 8903-25 (2012)


Article DOI: 10.1021/jm3011838
BindingDB Entry DOI: 10.7270/Q2TT4S3Q
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50334366
PNG
(CHEMBL1643308 | N-(2-aminophenyl)-3-(4-(1-(2-morph...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)C(NCCN1CCOCC1)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H32F3N5O3/c31-30(32,33)23-10-12-24(13-11-23)36-29(40)28(35-15-16-38-17-19-41-20-18-38)22-8-5-21(6-9-22)7-14-27(39)37-26-4-2-1-3-25(26)34/h1-14,28,35H,15-20,34H2,(H,36,40)(H,37,39)/b14-7+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Roche R&D Center China Ltd

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 21: 110-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.063
BindingDB Entry DOI: 10.7270/Q2S182S8
More data for this
Ligand-Target Pair