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BDBM50329772 4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide::4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide::CHEMBL1233732

SMILES: NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1

InChI Key: InChIKey=OFSBPMITNGFAFH-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50329772   
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))
BDBM50329772
PNG
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
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 1 by thermal shift assay


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


(Homo sapiens (Human))
BDBM50329772
PNG
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 20n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329772
PNG
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 250n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329772
PNG
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 200n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)