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BDBM50117670 CHEMBL3613776

SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=BDKQEENATAIJAQ-UHFFFAOYSA-N

Data: 5 KI

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 5 hits for monomerid = 50117670   
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))
BDBM50117670
PNG
(CHEMBL3613776)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)
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5.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


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


Eur J Med Chem 102: 223-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.049
BindingDB Entry DOI: 10.7270/Q29888T8
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50117670
PNG
(CHEMBL3613776)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)
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6.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


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


Eur J Med Chem 102: 223-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.049
BindingDB Entry DOI: 10.7270/Q29888T8
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50117670
PNG
(CHEMBL3613776)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)
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7.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay


Eur J Med Chem 102: 223-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.049
BindingDB Entry DOI: 10.7270/Q29888T8
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50117670
PNG
(CHEMBL3613776)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)
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40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


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


Eur J Med Chem 102: 223-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.049
BindingDB Entry DOI: 10.7270/Q29888T8
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50117670
PNG
(CHEMBL3613776)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)
PDB
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Article
PubMed
878n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay


Eur J Med Chem 102: 223-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.049
BindingDB Entry DOI: 10.7270/Q29888T8
More data for this
Ligand-Target Pair