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BDBM50349843 CHEMBL1813213

SMILES: COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(cc2)S(N)(=O)=O)n1

InChI Key: InChIKey=UYXJGOBLLZTYKT-UHFFFAOYSA-N

Data: 5 KI

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 = 50349843   
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 XIV


(Homo sapiens (Human))
BDBM50349843
PNG
(CHEMBL1813213)
Show SMILES COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H21N7O6S/c1-28-12(24)8-19-15-21-14(22-16(23-15)20-9-13(25)29-2)18-7-10-3-5-11(6-4-10)30(17,26)27/h3-6H,7-9H2,1-2H3,(H2,17,26,27)(H3,18,19,20,21,22,23)
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9.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50349843
PNG
(CHEMBL1813213)
Show SMILES COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H21N7O6S/c1-28-12(24)8-19-15-21-14(22-16(23-15)20-9-13(25)29-2)18-7-10-3-5-11(6-4-10)30(17,26)27/h3-6H,7-9H2,1-2H3,(H2,17,26,27)(H3,18,19,20,21,22,23)
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9.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50349843
PNG
(CHEMBL1813213)
Show SMILES COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H21N7O6S/c1-28-12(24)8-19-15-21-14(22-16(23-15)20-9-13(25)29-2)18-7-10-3-5-11(6-4-10)30(17,26)27/h3-6H,7-9H2,1-2H3,(H2,17,26,27)(H3,18,19,20,21,22,23)
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9.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50349843
PNG
(CHEMBL1813213)
Show SMILES COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H21N7O6S/c1-28-12(24)8-19-15-21-14(22-16(23-15)20-9-13(25)29-2)18-7-10-3-5-11(6-4-10)30(17,26)27/h3-6H,7-9H2,1-2H3,(H2,17,26,27)(H3,18,19,20,21,22,23)
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453n/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 method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50349843
PNG
(CHEMBL1813213)
Show SMILES COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H21N7O6S/c1-28-12(24)8-19-15-21-14(22-16(23-15)20-9-13(25)29-2)18-7-10-3-5-11(6-4-10)30(17,26)27/h3-6H,7-9H2,1-2H3,(H2,17,26,27)(H3,18,19,20,21,22,23)
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607n/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 method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair