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BDBM50190250 2-chloro-4-mercapto-5-sulfamoyl-benzoic acid ethyl ester::CHEMBL215990

SMILES: CCOC(=O)c1cc(c(S)cc1Cl)S(N)(=O)=O

InChI Key: InChIKey=UZDRGCZEBIAWEY-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50190250   
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))
BDBM50190250
PNG
(2-chloro-4-mercapto-5-sulfamoyl-benzoic acid ethyl...)
Show SMILES CCOC(=O)c1cc(c(S)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C9H10ClNO4S2/c1-2-15-9(12)5-3-8(17(11,13)14)7(16)4-6(5)10/h3-4,16H,2H2,1H3,(H2,11,13,14)
PDB
MMDB

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Article
PubMed
18.5n/an/an/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA2 by CO2 hydration assay


Bioorg Med Chem Lett 16: 4846-51 (2006)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50190250
PNG
(2-chloro-4-mercapto-5-sulfamoyl-benzoic acid ethyl...)
Show SMILES CCOC(=O)c1cc(c(S)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C9H10ClNO4S2/c1-2-15-9(12)5-3-8(17(11,13)14)7(16)4-6(5)10/h3-4,16H,2H2,1H3,(H2,11,13,14)
PDB
MMDB

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Article
PubMed
53n/an/an/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 16: 4846-51 (2006)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50190250
PNG
(2-chloro-4-mercapto-5-sulfamoyl-benzoic acid ethyl...)
Show SMILES CCOC(=O)c1cc(c(S)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C9H10ClNO4S2/c1-2-15-9(12)5-3-8(17(11,13)14)7(16)4-6(5)10/h3-4,16H,2H2,1H3,(H2,11,13,14)
PDB
MMDB

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Article
PubMed
56n/an/an/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 16: 4846-51 (2006)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50190250
PNG
(2-chloro-4-mercapto-5-sulfamoyl-benzoic acid ethyl...)
Show SMILES CCOC(=O)c1cc(c(S)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C9H10ClNO4S2/c1-2-15-9(12)5-3-8(17(11,13)14)7(16)4-6(5)10/h3-4,16H,2H2,1H3,(H2,11,13,14)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.40E+3n/an/an/an/an/an/an/an/a



Medical University of Gdansk

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA1 by CO2 hydration assay


Bioorg Med Chem Lett 16: 4846-51 (2006)

More data for this
Ligand-Target Pair