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BDBM50244635 CHEMBL4085190

SMILES: NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO

InChI Key: InChIKey=OLTMJLATLWYQJF-UHFFFAOYSA-N

Data: 8 Kd

PDB links: 5 PDB IDs match this monomer.

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 8 hits for monomerid = 50244635   
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))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 1.20n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as thermodynami...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 1n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic th...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 0.0150n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
PDB
MMDB

Reactome pathway
KEGG

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PC sid
PDB
UniChem

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Article
PubMed
n/an/an/a 0.0440n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic dissociation r...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 2n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic ...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 0.0500n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation rate consta...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 0.0130n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic di...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 6.10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as thermodynamic equilibriu...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair