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BDBM50176458 CHEMBL3809959

SMILES: NS(=O)(=O)c1ccc(Nc2nc(cs2)N2CCCCC2)cc1

InChI Key: InChIKey=IXYXFANXVSIQKW-UHFFFAOYSA-N

Data: 3 KI

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 3 hits for monomerid = 50176458   
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 2


(Homo sapiens (Human))
BDBM50176458
PNG
(CHEMBL3809959)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(cs2)N2CCCCC2)cc1
Show InChI InChI=1S/C14H18N4O2S2/c15-22(19,20)12-6-4-11(5-7-12)16-14-17-13(10-21-14)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2,(H,16,17)(H2,15,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.470n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay


Bioorg Med Chem 24: 3043-3051 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50176458
PNG
(CHEMBL3809959)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(cs2)N2CCCCC2)cc1
Show InChI InChI=1S/C14H18N4O2S2/c15-22(19,20)12-6-4-11(5-7-12)16-14-17-13(10-21-14)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2,(H,16,17)(H2,15,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.840n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay


Bioorg Med Chem 24: 3043-3051 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50176458
PNG
(CHEMBL3809959)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(cs2)N2CCCCC2)cc1
Show InChI InChI=1S/C14H18N4O2S2/c15-22(19,20)12-6-4-11(5-7-12)16-14-17-13(10-21-14)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2,(H,16,17)(H2,15,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
6.70n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay


Bioorg Med Chem 24: 3043-3051 (2016)

More data for this
Ligand-Target Pair