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BDBM50387324 CHEMBL2046614

SMILES: ONC(=O)c1nc2CCN(CCCNC(=O)c3ccc(s3)-c3ccccc3)Cc2s1

InChI Key: InChIKey=UNAMALAEOWCFPX-UHFFFAOYSA-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 = 50387324   
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))
BDBM50387324
PNG
(CHEMBL2046614)
Show SMILES ONC(=O)c1nc2CCN(CCCNC(=O)c3ccc(s3)-c3ccccc3)Cc2s1
Show InChI InChI=1S/C21H22N4O3S2/c26-19(17-8-7-16(29-17)14-5-2-1-3-6-14)22-10-4-11-25-12-9-15-18(13-25)30-21(23-15)20(27)24-28/h1-3,5-8,28H,4,9-13H2,(H,22,26)(H,24,27)
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PC sid
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Article
PubMed
n/an/a 3.39E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6-tagged and GST-fuses HDAC6 expressed in insect High5 cells using Boc-Lys(eacetyl)- AMC as substrate after 3 hrs ...


Bioorg Med Chem Lett 22: 4540-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.123
BindingDB Entry DOI: 10.7270/Q2ZC83XG
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50387324
PNG
(CHEMBL2046614)
Show SMILES ONC(=O)c1nc2CCN(CCCNC(=O)c3ccc(s3)-c3ccccc3)Cc2s1
Show InChI InChI=1S/C21H22N4O3S2/c26-19(17-8-7-16(29-17)14-5-2-1-3-6-14)22-10-4-11-25-12-9-15-18(13-25)30-21(23-15)20(27)24-28/h1-3,5-8,28H,4,9-13H2,(H,22,26)(H,24,27)
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UniChem

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Article
PubMed
n/an/a 5.09E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6-tagged and GST-fuses HDAC3 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after...


Bioorg Med Chem Lett 22: 4540-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.123
BindingDB Entry DOI: 10.7270/Q2ZC83XG
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50387324
PNG
(CHEMBL2046614)
Show SMILES ONC(=O)c1nc2CCN(CCCNC(=O)c3ccc(s3)-c3ccccc3)Cc2s1
Show InChI InChI=1S/C21H22N4O3S2/c26-19(17-8-7-16(29-17)14-5-2-1-3-6-14)22-10-4-11-25-12-9-15-18(13-25)30-21(23-15)20(27)24-28/h1-3,5-8,28H,4,9-13H2,(H,22,26)(H,24,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars

Article
PubMed
n/an/a 5.67E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6-tagged and GST-fuses HDAC1 expressed in insect High5 cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate after...


Bioorg Med Chem Lett 22: 4540-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.123
BindingDB Entry DOI: 10.7270/Q2ZC83XG
More data for this
Ligand-Target Pair