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BDBM50210141 CHEMBL388195::methyl (3S,6S,9S)-9-acetamido-6-[5-(hydroxycarbamoyl)pentyl]-5,8-dioxo-4,7-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-3-carboxylate

SMILES: COC(=O)[C@@H]1Cc2cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1)c2

InChI Key: InChIKey=MEJRAHCJERXHEQ-FHWLQOOXSA-N

Data: 2 KI  2 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 = 50210141   
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 1


(Homo sapiens (Human))
BDBM50210141
PNG
(CHEMBL388195 | methyl (3S,6S,9S)-9-acetamido-6-[5-...)
Show SMILES COC(=O)[C@@H]1Cc2cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1)c2
Show InChI InChI=1S/C23H32N4O7/c1-14(28)24-18-12-15-7-6-8-16(11-15)13-19(23(32)34-2)26-21(30)17(25-22(18)31)9-4-3-5-10-20(29)27-33/h6-8,11,17-19,33H,3-5,9-10,12-13H2,1-2H3,(H,24,28)(H,25,31)(H,26,30)(H,27,29)/t17-,18-,19-/m0/s1
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PC cid
PC sid
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4.15n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


J Med Chem 50: 2003-6 (2007)


Article DOI: 10.1021/jm061082q
BindingDB Entry DOI: 10.7270/Q26M36H1
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50210141
PNG
(CHEMBL388195 | methyl (3S,6S,9S)-9-acetamido-6-[5-...)
Show SMILES COC(=O)[C@@H]1Cc2cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1)c2
Show InChI InChI=1S/C23H32N4O7/c1-14(28)24-18-12-15-7-6-8-16(11-15)13-19(23(32)34-2)26-21(30)17(25-22(18)31)9-4-3-5-10-20(29)27-33/h6-8,11,17-19,33H,3-5,9-10,12-13H2,1-2H3,(H,24,28)(H,25,31)(H,26,30)(H,27,29)/t17-,18-,19-/m0/s1
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5.32n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8


J Med Chem 50: 2003-6 (2007)


Article DOI: 10.1021/jm061082q
BindingDB Entry DOI: 10.7270/Q26M36H1
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50210141
PNG
(CHEMBL388195 | methyl (3S,6S,9S)-9-acetamido-6-[5-...)
Show SMILES COC(=O)[C@@H]1Cc2cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1)c2
Show InChI InChI=1S/C23H32N4O7/c1-14(28)24-18-12-15-7-6-8-16(11-15)13-19(23(32)34-2)26-21(30)17(25-22(18)31)9-4-3-5-10-20(29)27-33/h6-8,11,17-19,33H,3-5,9-10,12-13H2,1-2H3,(H,24,28)(H,25,31)(H,26,30)(H,27,29)/t17-,18-,19-/m0/s1
PDB
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PC cid
PC sid
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Article
PubMed
n/an/a 231n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8


J Med Chem 50: 2003-6 (2007)


Article DOI: 10.1021/jm061082q
BindingDB Entry DOI: 10.7270/Q26M36H1
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50210141
PNG
(CHEMBL388195 | methyl (3S,6S,9S)-9-acetamido-6-[5-...)
Show SMILES COC(=O)[C@@H]1Cc2cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1)c2
Show InChI InChI=1S/C23H32N4O7/c1-14(28)24-18-12-15-7-6-8-16(11-15)13-19(23(32)34-2)26-21(30)17(25-22(18)31)9-4-3-5-10-20(29)27-33/h6-8,11,17-19,33H,3-5,9-10,12-13H2,1-2H3,(H,24,28)(H,25,31)(H,26,30)(H,27,29)/t17-,18-,19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 57n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


J Med Chem 50: 2003-6 (2007)


Article DOI: 10.1021/jm061082q
BindingDB Entry DOI: 10.7270/Q26M36H1
More data for this
Ligand-Target Pair