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BDBM50329771 4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide::4-{2-[N-(6-Methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide::CHEMBL1233768

SMILES: COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O

InChI Key: InChIKey=ZIQFGPRCONAHFK-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 = 50329771   
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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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PubMed
n/an/an/a 67n/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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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PubMed
n/an/an/a 280n/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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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n/an/an/a 70n/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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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n/an/an/a 230n/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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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PubMed
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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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PubMed
n/an/an/a 440n/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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
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PC cid
PC sid
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UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 130n/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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
PDB
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Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
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Similars

AffyNet 
PDB
Article
PubMed
n/an/an/a 150n/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)