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BDBM7 2-methylcyclohexan-1-one::2-methylcyclohexanone

SMILES: CC1CCCCC1=O

InChI Key: InChIKey=LFSAPCRASZRSKS-UHFFFAOYSA-N

Data: 4 KI  2 ITC

PDB links: 34 PDB IDs contain this monomer as substructures. 34 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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 = 7   
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
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM7
PNG
(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
Show SMILES CC1CCCCC1=O
Show InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
PDB
MMDB

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Article
PubMed
420n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM7
PNG
(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
Show SMILES CC1CCCCC1=O
Show InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
PDB
MMDB

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Article
PubMed
8.61E+3n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM7
PNG
(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
Show SMILES CC1CCCCC1=O
Show InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
PDB
MMDB

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PubMed
8.93E+3n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)

More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM7
PNG
(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
Show SMILES CC1CCCCC1=O
Show InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
UniProtKB/SwissProt

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Article
PubMed
4.27E+5n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)

More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 7
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM4
JPEG
BDBM7
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-2.010.142-2.131.486.9025



National Institute of Standards and Technology





J Phys Chem 98: 4098-4103 (1994)

BDBM11
JPEG
BDBM7
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
PC cid
PC sid
-3.75-0.498-3.272.746.9025



National Institute of Standards and Technology





J Phys Chem 98: 4098-4103 (1994)