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BDBM50429909 CHEMBL2333409

SMILES: Cc1cc(C)c(CSc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)c(C)c1

InChI Key: InChIKey=BPYBAELOXGVWRV-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 = 50429909   
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))
BDBM50429909
PNG
(CHEMBL2333409)
Show SMILES Cc1cc(C)c(CSc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H15F4NO2S2/c1-7-4-8(2)10(9(3)5-7)6-24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18/h4-5H,6H2,1-3H3,(H2,21,22,23)
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.30n/an/an/a7.0n/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)


Article DOI: 10.1016/j.bmc.2013.01.008
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50429909
PNG
(CHEMBL2333409)
Show SMILES Cc1cc(C)c(CSc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H15F4NO2S2/c1-7-4-8(2)10(9(3)5-7)6-24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18/h4-5H,6H2,1-3H3,(H2,21,22,23)
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PC cid
PC sid
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Article
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n/an/an/a 100n/an/an/a7.0n/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)


Article DOI: 10.1016/j.bmc.2013.01.008
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429909
PNG
(CHEMBL2333409)
Show SMILES Cc1cc(C)c(CSc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H15F4NO2S2/c1-7-4-8(2)10(9(3)5-7)6-24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18/h4-5H,6H2,1-3H3,(H2,21,22,23)
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n/an/an/a 0.0670n/an/an/a7.0n/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)


Article DOI: 10.1016/j.bmc.2013.01.008
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50429909
PNG
(CHEMBL2333409)
Show SMILES Cc1cc(C)c(CSc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H15F4NO2S2/c1-7-4-8(2)10(9(3)5-7)6-24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18/h4-5H,6H2,1-3H3,(H2,21,22,23)
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n/an/an/a 3.30n/an/an/a7.0n/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)


Article DOI: 10.1016/j.bmc.2013.01.008
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50429909
PNG
(CHEMBL2333409)
Show SMILES Cc1cc(C)c(CSc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H15F4NO2S2/c1-7-4-8(2)10(9(3)5-7)6-24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18/h4-5H,6H2,1-3H3,(H2,21,22,23)
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.5n/an/an/a7.0n/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)


Article DOI: 10.1016/j.bmc.2013.01.008
More data for this
Ligand-Target Pair