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BDBM50428616 CHEMBL2331758

SMILES: COc1ccc(OC)c(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1

InChI Key: InChIKey=OJJJQCPLBGTLKH-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 = 50428616   
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 1


(Homo sapiens (Human))
BDBM50428616
PNG
(CHEMBL2331758)
Show SMILES COc1ccc(OC)c(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H18N4O5S/c1-23-12-7-8-14(24-2)13(9-12)18-15(20)17-10-3-5-11(6-4-10)19-25(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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0.978n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428616
PNG
(CHEMBL2331758)
Show SMILES COc1ccc(OC)c(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H18N4O5S/c1-23-12-7-8-14(24-2)13(9-12)18-15(20)17-10-3-5-11(6-4-10)19-25(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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Article
PubMed
2n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428616
PNG
(CHEMBL2331758)
Show SMILES COc1ccc(OC)c(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H18N4O5S/c1-23-12-7-8-14(24-2)13(9-12)18-15(20)17-10-3-5-11(6-4-10)19-25(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
PDB
MMDB

NCI pathway
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KEGG

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PC sid
UniChem
Article
PubMed
2.70n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428616
PNG
(CHEMBL2331758)
Show SMILES COc1ccc(OC)c(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H18N4O5S/c1-23-12-7-8-14(24-2)13(9-12)18-15(20)17-10-3-5-11(6-4-10)19-25(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.70n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair