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BDBM50428622 CHEMBL2331767

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

InChI Key: InChIKey=XYKYXPAFODQBET-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 = 50428622   
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))
BDBM50428622
PNG
(CHEMBL2331767)
Show SMILES COc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c(C)c1
Show InChI InChI=1S/C15H18N4O4S/c1-10-9-13(23-2)7-8-14(10)18-15(20)17-11-3-5-12(6-4-11)19-24(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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MMDB

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PC cid
PC sid
UniChem
Article
PubMed
1.10n/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))
BDBM50428622
PNG
(CHEMBL2331767)
Show SMILES COc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c(C)c1
Show InChI InChI=1S/C15H18N4O4S/c1-10-9-13(23-2)7-8-14(10)18-15(20)17-11-3-5-12(6-4-11)19-24(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
PDB
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Reactome pathway
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antibodypedia
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PC sid
UniChem
Article
PubMed
2.10n/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 12


(Homo sapiens (Human))
BDBM50428622
PNG
(CHEMBL2331767)
Show SMILES COc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c(C)c1
Show InChI InChI=1S/C15H18N4O4S/c1-10-9-13(23-2)7-8-14(10)18-15(20)17-11-3-5-12(6-4-11)19-24(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.10n/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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428622
PNG
(CHEMBL2331767)
Show SMILES COc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c(C)c1
Show InChI InChI=1S/C15H18N4O4S/c1-10-9-13(23-2)7-8-14(10)18-15(20)17-11-3-5-12(6-4-11)19-24(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.30n/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