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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 9' and Ligand = 'BDBM50163865'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163865
PNG
(CHEMBL3799577 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CNc1c(F)c(c(F)c(F)c1S(=O)(=O)CCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)
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PC sid
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PubMed
n/an/an/an/an/an/a 6.50E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163865
PNG
(CHEMBL3799577 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CNc1c(F)c(c(F)c(F)c1S(=O)(=O)CCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
n/an/an/a 2n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163865
PNG
(CHEMBL3799577 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CNc1c(F)c(c(F)c(F)c1S(=O)(=O)CCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/a 16n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163865
PNG
(CHEMBL3799577 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CNc1c(F)c(c(F)c(F)c1S(=O)(=O)CCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/an/a 0.100n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair