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BDBM50205256 CHEMBL3911796

SMILES: ONC(=O)CCCCCCn1cc(nn1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1

InChI Key: InChIKey=AMKFBXVTNZFKFF-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50205256   
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))
BDBM50205256
PNG
(CHEMBL3911796)
Show SMILES ONC(=O)CCCCCCn1cc(nn1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H29ClFN7O3/c31-25-16-23(10-12-28(25)42-18-20-6-5-7-22(32)14-20)35-30-24-15-21(9-11-26(24)33-19-34-30)27-17-39(38-36-27)13-4-2-1-3-8-29(40)37-41/h5-7,9-12,14-17,19,41H,1-4,8,13,18H2,(H,37,40)(H,33,34,35)
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PC cid
PC sid
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Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 min...


Bioorg Med Chem 25: 27-37 (2017)


Article DOI: 10.1016/j.bmc.2016.10.006
BindingDB Entry DOI: 10.7270/Q22N548X
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50205256
PNG
(CHEMBL3911796)
Show SMILES ONC(=O)CCCCCCn1cc(nn1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H29ClFN7O3/c31-25-16-23(10-12-28(25)42-18-20-6-5-7-22(32)14-20)35-30-24-15-21(9-11-26(24)33-19-34-30)27-17-39(38-36-27)13-4-2-1-3-8-29(40)37-41/h5-7,9-12,14-17,19,41H,1-4,8,13,18H2,(H,37,40)(H,33,34,35)
PDB
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NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 8.30n/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 min...


Bioorg Med Chem 25: 27-37 (2017)


Article DOI: 10.1016/j.bmc.2016.10.006
BindingDB Entry DOI: 10.7270/Q22N548X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50205256
PNG
(CHEMBL3911796)
Show SMILES ONC(=O)CCCCCCn1cc(nn1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H29ClFN7O3/c31-25-16-23(10-12-28(25)42-18-20-6-5-7-22(32)14-20)35-30-24-15-21(9-11-26(24)33-19-34-30)27-17-39(38-36-27)13-4-2-1-3-8-29(40)37-41/h5-7,9-12,14-17,19,41H,1-4,8,13,18H2,(H,37,40)(H,33,34,35)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4.20n/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin) assessed as remaining ATP level measured after 15 mins by luminescence analysis


Bioorg Med Chem 25: 27-37 (2017)


Article DOI: 10.1016/j.bmc.2016.10.006
BindingDB Entry DOI: 10.7270/Q22N548X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50205256
PNG
(CHEMBL3911796)
Show SMILES ONC(=O)CCCCCCn1cc(nn1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H29ClFN7O3/c31-25-16-23(10-12-28(25)42-18-20-6-5-7-22(32)14-20)35-30-24-15-21(9-11-26(24)33-19-34-30)27-17-39(38-36-27)13-4-2-1-3-8-29(40)37-41/h5-7,9-12,14-17,19,41H,1-4,8,13,18H2,(H,37,40)(H,33,34,35)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Tsinghua University

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin) assessed as remaining ATP level measured after 15 mins by luminescence analysis


Bioorg Med Chem 25: 27-37 (2017)


Article DOI: 10.1016/j.bmc.2016.10.006
BindingDB Entry DOI: 10.7270/Q22N548X
More data for this
Ligand-Target Pair