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BDBM50329759 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide::4-[N-(6-Chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide::CHEMBL1233722

SMILES: NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1

InChI Key: InChIKey=DCTSAUVMCCOZNV-UHFFFAOYSA-N

Data: 8 Kd

PDB links: 1 PDB ID matches 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 = 50329759   
Target
(Institution)
LigandTarget
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


(Homo sapiens (human))
BDBM50329759
PNG
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
PDB
MMDB

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n/an/an/a 130n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329759
PNG
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
PDB
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NCI pathway
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n/an/an/a 260n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329759
PNG
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
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n/an/an/a 90n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329759
PNG
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
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n/an/an/a 14n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329759
PNG
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
PDB
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n/an/an/a 130n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329759
PNG
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
PDB
MMDB

Reactome pathway
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KEGG

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n/an/an/a 770n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329759
PNG
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
Article
PubMed
n/an/an/a 2n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329759
PNG
(4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/an/a 170n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)