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BDBM50356497 CHEMBL1911989

SMILES: CC(NCCOCc1ccc2OCOc2c1)c1cc(C)nc(n1)-n1ccnc1

InChI Key: InChIKey=NRQSVCDMDAGNQK-UHFFFAOYNA-N

Data: 3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50356497   
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
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50356497
PNG
(CHEMBL1911989)
Show SMILES CC(NCCOCc1ccc2OCOc2c1)c1cc(C)nc(n1)-n1ccnc1
Show InChI InChI=1/C20H23N5O3/c1-14-9-17(24-20(23-14)25-7-5-21-12-25)15(2)22-6-8-26-11-16-3-4-18-19(10-16)28-13-27-18/h3-5,7,9-10,12,15,22H,6,8,11,13H2,1-2H3
PDB
MMDB

NCI pathway
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KEGG

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PC cid
PC sid
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Article
PubMed
n/an/an/an/a 290n/an/an/an/a



Kalypsys Inc.

Curated by ChEMBL


Assay Description
Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay


Bioorg Med Chem Lett 21: 6888-94 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.112
BindingDB Entry DOI: 10.7270/Q2XK8FXC
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50356497
PNG
(CHEMBL1911989)
Show SMILES CC(NCCOCc1ccc2OCOc2c1)c1cc(C)nc(n1)-n1ccnc1
Show InChI InChI=1/C20H23N5O3/c1-14-9-17(24-20(23-14)25-7-5-21-12-25)15(2)22-6-8-26-11-16-3-4-18-19(10-16)28-13-27-18/h3-5,7,9-10,12,15,22H,6,8,11,13H2,1-2H3
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.

Curated by ChEMBL


Assay Description
Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after ...


Bioorg Med Chem Lett 21: 6888-94 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.112
BindingDB Entry DOI: 10.7270/Q2XK8FXC
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50356497
PNG
(CHEMBL1911989)
Show SMILES CC(NCCOCc1ccc2OCOc2c1)c1cc(C)nc(n1)-n1ccnc1
Show InChI InChI=1/C20H23N5O3/c1-14-9-17(24-20(23-14)25-7-5-21-12-25)15(2)22-6-8-26-11-16-3-4-18-19(10-16)28-13-27-18/h3-5,7,9-10,12,15,22H,6,8,11,13H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys Inc.

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured aft...


Bioorg Med Chem Lett 21: 6888-94 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.112
BindingDB Entry DOI: 10.7270/Q2XK8FXC
More data for this
Ligand-Target Pair