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BDBM50429913 CHEMBL2333405

SMILES: NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F

InChI Key: InChIKey=DBTMJCTWNCXRQA-UHFFFAOYSA-N

Data: 5 Kd

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 5 hits for monomerid = 50429913   
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 13 (CA XIII)


(Homo sapiens (Human))
BDBM50429913
PNG
(CHEMBL2333405)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
Show InChI InChI=1S/C14H12F4N2O3S/c15-9-11(17)14(24(19,22)23)12(18)10(16)13(9)20-6-5-7-1-3-8(21)4-2-7/h1-4,20-21H,5-6H2,(H2,19,22,23)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.400n/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50429913
PNG
(CHEMBL2333405)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
Show InChI InChI=1S/C14H12F4N2O3S/c15-9-11(17)14(24(19,22)23)12(18)10(16)13(9)20-6-5-7-1-3-8(21)4-2-7/h1-4,20-21H,5-6H2,(H2,19,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 154n/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50429913
PNG
(CHEMBL2333405)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
Show InChI InChI=1S/C14H12F4N2O3S/c15-9-11(17)14(24(19,22)23)12(18)10(16)13(9)20-6-5-7-1-3-8(21)4-2-7/h1-4,20-21H,5-6H2,(H2,19,22,23)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.170n/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50429913
PNG
(CHEMBL2333405)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
Show InChI InChI=1S/C14H12F4N2O3S/c15-9-11(17)14(24(19,22)23)12(18)10(16)13(9)20-6-5-7-1-3-8(21)4-2-7/h1-4,20-21H,5-6H2,(H2,19,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.70n/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50429913
PNG
(CHEMBL2333405)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
Show InChI InChI=1S/C14H12F4N2O3S/c15-9-11(17)14(24(19,22)23)12(18)10(16)13(9)20-6-5-7-1-3-8(21)4-2-7/h1-4,20-21H,5-6H2,(H2,19,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.5n/an/an/an/an/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair