new BindingDB logo
myBDB logout

BDBM50428846 CHEMBL2337543

SMILES: NS(=O)(=O)c1ccc(NC(=O)C(=C\c2ccc(cc2)[N+]([O-])=O)\C#N)cc1

InChI Key: InChIKey=YWYCMJVJVXTPGX-FMIVXFBMSA-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 = 50428846   
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))
BDBM50428846
PNG
(CHEMBL2337543)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)C(=C\c2ccc(cc2)[N+]([O-])=O)\C#N)cc1
Show InChI InChI=1S/C16H12N4O5S/c17-10-12(9-11-1-5-14(6-2-11)20(22)23)16(21)19-13-3-7-15(8-4-13)26(18,24)25/h1-9H,(H,19,21)(H2,18,24,25)/b12-9+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.660n/an/an/an/an/an/an/an/a



Salman Bin Abdulaziz University

Curated by ChEMBL


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


Bioorg Med Chem 21: 1396-403 (2013)


Article DOI: 10.1016/j.bmc.2012.12.004
BindingDB Entry DOI: 10.7270/Q2GM88N1
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428846
PNG
(CHEMBL2337543)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)C(=C\c2ccc(cc2)[N+]([O-])=O)\C#N)cc1
Show InChI InChI=1S/C16H12N4O5S/c17-10-12(9-11-1-5-14(6-2-11)20(22)23)16(21)19-13-3-7-15(8-4-13)26(18,24)25/h1-9H,(H,19,21)(H2,18,24,25)/b12-9+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.930n/an/an/an/an/an/an/an/a



Salman Bin Abdulaziz University

Curated by ChEMBL


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


Bioorg Med Chem 21: 1396-403 (2013)


Article DOI: 10.1016/j.bmc.2012.12.004
BindingDB Entry DOI: 10.7270/Q2GM88N1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428846
PNG
(CHEMBL2337543)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)C(=C\c2ccc(cc2)[N+]([O-])=O)\C#N)cc1
Show InChI InChI=1S/C16H12N4O5S/c17-10-12(9-11-1-5-14(6-2-11)20(22)23)16(21)19-13-3-7-15(8-4-13)26(18,24)25/h1-9H,(H,19,21)(H2,18,24,25)/b12-9+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5.40n/an/an/an/an/an/an/an/a



Salman Bin Abdulaziz University

Curated by ChEMBL


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


Bioorg Med Chem 21: 1396-403 (2013)


Article DOI: 10.1016/j.bmc.2012.12.004
BindingDB Entry DOI: 10.7270/Q2GM88N1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428846
PNG
(CHEMBL2337543)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)C(=C\c2ccc(cc2)[N+]([O-])=O)\C#N)cc1
Show InChI InChI=1S/C16H12N4O5S/c17-10-12(9-11-1-5-14(6-2-11)20(22)23)16(21)19-13-3-7-15(8-4-13)26(18,24)25/h1-9H,(H,19,21)(H2,18,24,25)/b12-9+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
40n/an/an/an/an/an/an/an/a



Salman Bin Abdulaziz University

Curated by ChEMBL


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


Bioorg Med Chem 21: 1396-403 (2013)


Article DOI: 10.1016/j.bmc.2012.12.004
BindingDB Entry DOI: 10.7270/Q2GM88N1
More data for this
Ligand-Target Pair