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2 similar compounds to monomer 50438642

Compile data set for download or QSAR
Wt: 287.3
BDBM50438644
Wt: 403.5
BDBM50438648

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50438644,50438648   
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, brain


(Homo sapiens (Human))
BDBM50438644
PNG
(CHEMBL2414429 | US9732037, Compound 1)
Show SMILES Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
Show InChI InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
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US Patent
60n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50438644
PNG
(CHEMBL2414429 | US9732037, Compound 1)
Show SMILES Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
Show InChI InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
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60n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 6...


Bioorg Med Chem 21: 5323-31 (2013)


Article DOI: 10.1016/j.bmc.2013.06.014
BindingDB Entry DOI: 10.7270/Q2PZ5B7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50438648
PNG
(CHEMBL2414433)
Show SMILES Cc1cc(N)nc(COc2ccccc2-c2ccccc2OCC2CCNCC2)c1
Show InChI InChI=1S/C25H29N3O2/c1-18-14-20(28-25(26)15-18)17-30-24-9-5-3-7-22(24)21-6-2-4-8-23(21)29-16-19-10-12-27-13-11-19/h2-9,14-15,19,27H,10-13,16-17H2,1H3,(H2,26,28)
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4.24E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 6...


Bioorg Med Chem 21: 5323-31 (2013)


Article DOI: 10.1016/j.bmc.2013.06.014
BindingDB Entry DOI: 10.7270/Q2PZ5B7N
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50438644
PNG
(CHEMBL2414429 | US9732037, Compound 1)
Show SMILES Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
Show InChI InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
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8.47E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)

More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50438644
PNG
(CHEMBL2414429 | US9732037, Compound 1)
Show SMILES Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
Show InChI InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
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Article
PubMed
8.47E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide mea...


Bioorg Med Chem 21: 5323-31 (2013)


Article DOI: 10.1016/j.bmc.2013.06.014
BindingDB Entry DOI: 10.7270/Q2PZ5B7N
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50438644
PNG
(CHEMBL2414429 | US9732037, Compound 1)
Show SMILES Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
Show InChI InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
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GoogleScholar
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PC sid
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US Patent
1.80E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)

More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM50438644
PNG
(CHEMBL2414429 | US9732037, Compound 1)
Show SMILES Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
Show InChI InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
PDB
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KEGG

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B.MOAD
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GoogleScholar
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PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
1.80E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up t...


Bioorg Med Chem 21: 5323-31 (2013)


Article DOI: 10.1016/j.bmc.2013.06.014
BindingDB Entry DOI: 10.7270/Q2PZ5B7N
More data for this
Ligand-Target Pair