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BDBM50428449 CHEMBL449451

SMILES: COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1

InChI Key: InChIKey=PMSZIRMXQHNMQO-UHFFFAOYSA-N

Data: 4 KI  1 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 5 hits for monomerid = 50428449   
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))
BDBM50428449
PNG
(CHEMBL449451)
Show SMILES COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C14H12FNO3/c1-19-14-5-3-10(7-12(14)15)9-2-4-13(17)11(6-9)8-16-18/h2-7,17H,8H2,1H3
PDB
MMDB

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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
3.66E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


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


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428449
PNG
(CHEMBL449451)
Show SMILES COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C14H12FNO3/c1-19-14-5-3-10(7-12(14)15)9-2-4-13(17)11(6-9)8-16-18/h2-7,17H,8H2,1H3
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Article
PubMed
5.94E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428449
PNG
(CHEMBL449451)
Show SMILES COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C14H12FNO3/c1-19-14-5-3-10(7-12(14)15)9-2-4-13(17)11(6-9)8-16-18/h2-7,17H,8H2,1H3
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6.93E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


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


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428449
PNG
(CHEMBL449451)
Show SMILES COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C14H12FNO3/c1-19-14-5-3-10(7-12(14)15)9-2-4-13(17)11(6-9)8-16-18/h2-7,17H,8H2,1H3
PDB
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NCI pathway
Reactome pathway
KEGG

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PC cid
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UniChem
Article
PubMed
1.02E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Glucose Transporter 1 (hGLUT1)


(Homo sapiens (Human))
BDBM50428449
PNG
(CHEMBL449451)
Show SMILES COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C14H12FNO3/c1-19-14-5-3-10(7-12(14)15)9-2-4-13(17)11(6-9)8-16-18/h2-7,17H,8H2,1H3
PDB

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.50E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of GLUT1 in human H1299 cells assessed as inhibition of 2-deoxy-D-[3H]-glucose uptake incubated for 15 mins prior to 2-deoxy-D-[3H]-glucos...


Bioorg Med Chem Lett 23: 6923-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.037
BindingDB Entry DOI: 10.7270/Q2639R6Q
More data for this
Ligand-Target Pair