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BDBM50356505 CHEMBL1911882

SMILES: CN(CCCNCc1ccc2OCOc2c1)c1nc(ns1)-n1ccnc1

InChI Key: InChIKey=ZJFFPGMGWOEQLF-UHFFFAOYSA-N

Data: 1 IC50  3 EC50

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 = 50356505   
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))
BDBM50356505
PNG
(CHEMBL1911882)
Show SMILES CN(CCCNCc1ccc2OCOc2c1)c1nc(ns1)-n1ccnc1
Show InChI InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3
PDB
MMDB

NCI pathway
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PC sid
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Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Kalypsys Inc.

Curated by ChEMBL


Assay Description
Inhibition of human iNOS


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))
BDBM50356505
PNG
(CHEMBL1911882)
Show SMILES CN(CCCNCc1ccc2OCOc2c1)c1nc(ns1)-n1ccnc1
Show InChI InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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))
BDBM50356505
PNG
(CHEMBL1911882)
Show SMILES CN(CCCNCc1ccc2OCOc2c1)c1nc(ns1)-n1ccnc1
Show InChI InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 1.73E+4n/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
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50356505
PNG
(CHEMBL1911882)
Show SMILES CN(CCCNCc1ccc2OCOc2c1)c1nc(ns1)-n1ccnc1
Show InChI InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 8n/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