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BDBM50014160 CHEMBL3260857

SMILES: C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O

InChI Key: InChIKey=CGTALJWGXQTLPE-RXMQYKEDSA-N

Data: 1 KI  8 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 9 hits for monomerid = 50014160   
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
D-alanyl-D-alanine dipeptidase


(Enterococcus faecium)
BDBM50014160
PNG
(CHEMBL3260857)
Show SMILES C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O |r|
Show InChI InChI=1S/C9H10N2O4S/c1-5(9(13)14)10-8(12)6-3-2-4-7(16)11(6)15/h2-5,15H,1H3,(H,10,12)(H,13,14)/t5-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.84E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecium VanX expressed in Escherichia coli BL21 (DE3) cells using D-alanyl-alpha-R-phenylthioglycine as substrate by color...


Bioorg Med Chem Lett 24: 2535-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.097
BindingDB Entry DOI: 10.7270/Q2B56M96
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50014160
PNG
(CHEMBL3260857)
Show SMILES C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O |r|
Show InChI InChI=1S/C9H10N2O4S/c1-5(9(13)14)10-8(12)6-3-2-4-7(16)11(6)15/h2-5,15H,1H3,(H,10,12)(H,13,14)/t5-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
n/an/a 4.00E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) using RHKK(Ac) fluorogenic acetylated peptide substrate by fluorometric assay


Bioorg Med Chem Lett 25: 4320-4 (2015)


BindingDB Entry DOI: 10.7270/Q2930VZB
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50014160
PNG
(CHEMBL3260857)
Show SMILES C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O |r|
Show InChI InChI=1S/C9H10N2O4S/c1-5(9(13)14)10-8(12)6-3-2-4-7(16)11(6)15/h2-5,15H,1H3,(H,10,12)(H,13,14)/t5-/m1/s1
PDB
MMDB

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n/an/a 2.70E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using RHKK(Ac) fluorogenic acetylated peptide substrate by fluorometric assay


Bioorg Med Chem Lett 25: 4320-4 (2015)


BindingDB Entry DOI: 10.7270/Q2930VZB
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50014160
PNG
(CHEMBL3260857)
Show SMILES C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O |r|
Show InChI InChI=1S/C9H10N2O4S/c1-5(9(13)14)10-8(12)6-3-2-4-7(16)11(6)15/h2-5,15H,1H3,(H,10,12)(H,13,14)/t5-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluorogenic acetylated peptide substrate by fluorometric assay


Bioorg Med Chem Lett 25: 4320-4 (2015)


BindingDB Entry DOI: 10.7270/Q2930VZB
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50014160
PNG
(CHEMBL3260857)
Show SMILES C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O |r|
Show InChI InChI=1S/C9H10N2O4S/c1-5(9(13)14)10-8(12)6-3-2-4-7(16)11(6)15/h2-5,15H,1H3,(H,10,12)(H,13,14)/t5-/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.70E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluorogenic acetylated peptide substrate by fluorometric assay


Bioorg Med Chem Lett 25: 4320-4 (2015)


BindingDB Entry DOI: 10.7270/Q2930VZB
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50014160
PNG
(CHEMBL3260857)
Show SMILES C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O |r|
Show InChI InChI=1S/C9H10N2O4S/c1-5(9(13)14)10-8(12)6-3-2-4-7(16)11(6)15/h2-5,15H,1H3,(H,10,12)(H,13,14)/t5-/m1/s1
PDB
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PC cid
PC sid
UniChem
PubMed
n/an/a 5.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluorogenic acetylated peptide substrate by fluorometric assay


Bioorg Med Chem Lett 25: 4320-4 (2015)


BindingDB Entry DOI: 10.7270/Q2930VZB
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50014160
PNG
(CHEMBL3260857)
Show SMILES C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O |r|
Show InChI InChI=1S/C9H10N2O4S/c1-5(9(13)14)10-8(12)6-3-2-4-7(16)11(6)15/h2-5,15H,1H3,(H,10,12)(H,13,14)/t5-/m1/s1
PDB
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 980n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac) fluorogenic acetylated peptide substrate by fluorometric assay


Bioorg Med Chem Lett 25: 4320-4 (2015)


BindingDB Entry DOI: 10.7270/Q2930VZB
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50014160
PNG
(CHEMBL3260857)
Show SMILES C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O |r|
Show InChI InChI=1S/C9H10N2O4S/c1-5(9(13)14)10-8(12)6-3-2-4-7(16)11(6)15/h2-5,15H,1H3,(H,10,12)(H,13,14)/t5-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5.80E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluorogenic acetylated peptide substrate by fluorometric assay


Bioorg Med Chem Lett 25: 4320-4 (2015)


BindingDB Entry DOI: 10.7270/Q2930VZB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50014160
PNG
(CHEMBL3260857)
Show SMILES C[C@@H](NC(=O)c1cccc(=S)n1O)C(O)=O |r|
Show InChI InChI=1S/C9H10N2O4S/c1-5(9(13)14)10-8(12)6-3-2-4-7(16)11(6)15/h2-5,15H,1H3,(H,10,12)(H,13,14)/t5-/m1/s1
PDB
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NCI pathway
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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) fluorogenic acetylated peptide substrate by fluorometric assay


Bioorg Med Chem Lett 25: 4320-4 (2015)


BindingDB Entry DOI: 10.7270/Q2930VZB
More data for this
Ligand-Target Pair