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BDBM50431120 CHEMBL2332038

SMILES: CCNC(=O)c1cccc(c1)C(=O)NCCN1CCN(CC1)c1ncnc2cc(sc12)C(N)=O

InChI Key: InChIKey=VDDQOGYORIZJNZ-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 = 50431120   
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
NAD-dependent protein deacetylase sirtuin-3 (SIRT3)


(Homo sapiens (Human))
BDBM50431120
PNG
(CHEMBL2332038)
Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCN1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C23H27N7O3S/c1-2-25-22(32)15-4-3-5-16(12-15)23(33)26-6-7-29-8-10-30(11-9-29)21-19-17(27-14-28-21)13-18(34-19)20(24)31/h3-5,12-14H,2,6-11H2,1H3,(H2,24,31)(H,25,32)(H,26,33)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 24n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50431120
PNG
(CHEMBL2332038)
Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCN1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C23H27N7O3S/c1-2-25-22(32)15-4-3-5-16(12-15)23(33)26-6-7-29-8-10-30(11-9-29)21-19-17(27-14-28-21)13-18(34-19)20(24)31/h3-5,12-14H,2,6-11H2,1H3,(H2,24,31)(H,25,32)(H,26,33)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 67n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50431120
PNG
(CHEMBL2332038)
Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCN1CCN(CC1)c1ncnc2cc(sc12)C(N)=O
Show InChI InChI=1S/C23H27N7O3S/c1-2-25-22(32)15-4-3-5-16(12-15)23(33)26-6-7-29-8-10-30(11-9-29)21-19-17(27-14-28-21)13-18(34-19)20(24)31/h3-5,12-14H,2,6-11H2,1H3,(H2,24,31)(H,25,32)(H,26,33)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair