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BDBM26142 (2-phenylethyl)boranediol::Alkylboronic Acid, 21

SMILES: OB(O)CCc1ccccc1

InChI Key: InChIKey=VPRUMANMDWQMNF-UHFFFAOYSA-N

Data: 9 KI  1 IC50

PDB links: 1 PDB ID matches 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 11 hits for monomerid = 26142   
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
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
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Article
40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of the compound was determined against Chymotrypsinogen


Bioorg Med Chem Lett 2: 1391-1394 (1992)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Homo sapiens (human))
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
PDB
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PubMed
1.14E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 19: 2642-5 (2009)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
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PubMed
1.79E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 19: 2642-5 (2009)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
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2.98E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli


Bioorg Med Chem Lett 4: 1229-1234 (1994)

More data for this
Ligand-Target Pair
Subtilisin


(Bacillus lentus)
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
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9.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Subtilisin BL M222S-mutated enzyme from B. lentus


Bioorg Med Chem Lett 6: 2501-2506 (1996)

More data for this
Ligand-Target Pair
Subtilisin


(Bacillus lentus)
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
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2.41E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Subtilisin BL M222C-mutated enzyme from B. lentus


Bioorg Med Chem Lett 6: 2501-2506 (1996)

More data for this
Ligand-Target Pair
Subtilisin


(Bacillus licheniformis)
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
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2.57E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Subtilisin Carlsberg enzyme from B. lentus


Bioorg Med Chem Lett 6: 2501-2506 (1996)

More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
KEGG

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PubMed
4.12E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans recombinant Carbonic anhydrase preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem Lett 19: 2642-5 (2009)

More data for this
Ligand-Target Pair
Subtilisin


(Bacillus lentus)
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
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8.01E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Subtilisin BL wild type enzyme from B. lentus


Bioorg Med Chem Lett 6: 2501-2506 (1996)

More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
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PubMed
n/an/a 1.30E+3n/an/an/an/a7.437



University of Oxford



Assay Description
[3H]Ethanolamine produced from [3H]AEA hydrolysis was used to calculate FAAH activity and was measured by scintillation counting of the aqueous phase...


J Med Chem 51: 7057-60 (2008)

More data for this
Ligand-Target Pair
Monoglyceride Lipase (MGL)


(Homo sapiens (human))
BDBM26142
PNG
((2-phenylethyl)boranediol | Alkylboronic Acid, 21)
Show SMILES OB(O)CCc1ccccc1
Show InChI InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
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n/an/an/an/an/an/an/an/an/a



University of Oxford



Assay Description
The endpoint enzymatic assay was developed to quantify human recombinant MGL activity with 2-AG. The formation of arachidonic acid and depletion of ...


J Med Chem 51: 7057-60 (2008)

More data for this
Ligand-Target Pair