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BDBM50004954 CHEMBL2392432

SMILES: NS(=O)(=O)c1ccc(CNC2CC(=O)N(C2=O)c2cccc(Br)c2)cc1

InChI Key: InChIKey=LDMWUUPBLBFGSP-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50004954   
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 9


(Homo sapiens (Human))
BDBM50004954
PNG
(CHEMBL2392432)
Show SMILES NS(=O)(=O)c1ccc(CNC2CC(=O)N(C2=O)c2cccc(Br)c2)cc1
Show InChI InChI=1S/C17H16BrN3O4S/c18-12-2-1-3-13(8-12)21-16(22)9-15(17(21)23)20-10-11-4-6-14(7-5-11)26(19,24)25/h1-8,15,20H,9-10H2,(H2,19,24,25)
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 199n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50004954
PNG
(CHEMBL2392432)
Show SMILES NS(=O)(=O)c1ccc(CNC2CC(=O)N(C2=O)c2cccc(Br)c2)cc1
Show InChI InChI=1S/C17H16BrN3O4S/c18-12-2-1-3-13(8-12)21-16(22)9-15(17(21)23)20-10-11-4-6-14(7-5-11)26(19,24)25/h1-8,15,20H,9-10H2,(H2,19,24,25)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 36n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-1 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50004954
PNG
(CHEMBL2392432)
Show SMILES NS(=O)(=O)c1ccc(CNC2CC(=O)N(C2=O)c2cccc(Br)c2)cc1
Show InChI InChI=1S/C17H16BrN3O4S/c18-12-2-1-3-13(8-12)21-16(22)9-15(17(21)23)20-10-11-4-6-14(7-5-11)26(19,24)25/h1-8,15,20H,9-10H2,(H2,19,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 48n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-2 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.048
More data for this
Ligand-Target Pair