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BDBM50210175 CHEMBL3945293

SMILES: ONC(=O)CCCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3

InChI Key: InChIKey=MCVHEQSOIJARSD-VOTSOKGWSA-N

Data: 3 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 3 hits for monomerid = 50210175   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210175
PNG
(CHEMBL3945293)
Show SMILES ONC(=O)CCCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C30H36N4O5/c35-29(34-36)11-4-2-1-3-5-18-39-28-13-12-26-20-25(28)22-38-17-7-6-16-37-21-23-9-8-10-24(19-23)27-14-15-31-30(32-26)33-27/h6-10,12-15,19-20,36H,1-5,11,16-18,21-22H2,(H,34,35)(H,31,32,33)/b7-6+
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Article
PubMed
n/an/a 5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210175
PNG
(CHEMBL3945293)
Show SMILES ONC(=O)CCCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C30H36N4O5/c35-29(34-36)11-4-2-1-3-5-18-39-28-13-12-26-20-25(28)22-38-17-7-6-16-37-21-23-9-8-10-24(19-23)27-14-15-31-30(32-26)33-27/h6-10,12-15,19-20,36H,1-5,11,16-18,21-22H2,(H,34,35)(H,31,32,33)/b7-6+
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PC sid
UniChem

Similars

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



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50210175
PNG
(CHEMBL3945293)
Show SMILES ONC(=O)CCCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C30H36N4O5/c35-29(34-36)11-4-2-1-3-5-18-39-28-13-12-26-20-25(28)22-38-17-7-6-16-37-21-23-9-8-10-24(19-23)27-14-15-31-30(32-26)33-27/h6-10,12-15,19-20,36H,1-5,11,16-18,21-22H2,(H,34,35)(H,31,32,33)/b7-6+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.34E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in sf21 cells preincubated with enzyme fol...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair