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SMILES: COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O

InChI Key: InChIKey=NNTXWCHTWJCUFC-UHFFFAOYSA-N

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 10 hits for monomerid = 50532423   
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 12


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
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53n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
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53n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
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74n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
PDB
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74n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
PDB
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609n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
PDB
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Reactome pathway
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609n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
PDB
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Reactome pathway
KEGG

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790n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

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PC sid
UniChem
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790n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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929n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50532423
PNG
(CHEMBL4459118)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
Show InChI InChI=1S/C15H12N2O5S/c1-22-11-5-2-9(3-6-11)14(18)16-10-4-7-13-12(8-10)15(19)17-23(13,20)21/h2-8H,1H3,(H,16,18)(H,17,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC sid
UniChem
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929n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


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


J Med Chem 59: 6547-52 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00616
More data for this
Ligand-Target Pair