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BDBM50429907 CHEMBL2333397

SMILES: NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F

InChI Key: InChIKey=JWHCFABOVLDALW-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 = 50429907   
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))
BDBM50429907
PNG
(CHEMBL2333397)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
Show InChI InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)
PDB

UniProtKB/SwissProt

antibodypedia
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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 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))
BDBM50429907
PNG
(CHEMBL2333397)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
Show InChI InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 17n/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))
BDBM50429907
PNG
(CHEMBL2333397)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
Show InChI InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.0500n/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))
BDBM50429907
PNG
(CHEMBL2333397)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
Show InChI InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
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n/an/an/a 5n/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))
BDBM50429907
PNG
(CHEMBL2333397)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
Show InChI InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)
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 1n/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