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BDBM190667 nNOS inhibitor, 5

SMILES: CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=YUXWMCKGSHXUGW-UHFFFAOYSA-N

Data: 8 KI  2 IC50

PDB links: 2 PDB IDs match 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 14 hits for monomerid = 190667   
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))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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13n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL




J Med Chem 60: 9360-9375 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01356
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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13n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for ...


J Med Chem 59: 4913-25 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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16n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 ...


J Med Chem 59: 4913-25 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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16n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL




J Med Chem 60: 9360-9375 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01356
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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16.4 -11.0n/an/an/an/an/a7.437



University of California , Irvine



Assay Description
The assay was performed at 37 °C in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 uM L-arginine. Also included were 100 ...


Biochemistry 55: 3702-7 (2016)


Article DOI: 10.1021/acs.biochem.6b00261
BindingDB Entry DOI: 10.7270/Q2WW7GFX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, brain Mutant (D597N)


(Rattus norvegicus (rat))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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46.7 -10.4n/an/an/an/an/a7.437



University of California , Irvine



Assay Description
The assay was performed at 37 °C in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 uM L-arginine. Also included were 100 ...


Biochemistry 55: 3702-7 (2016)


Article DOI: 10.1021/acs.biochem.6b00261
BindingDB Entry DOI: 10.7270/Q2WW7GFX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase mutant (nNOS M336V/D597N)


(Rattus norvegicus (rats))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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65.3 -10.2n/an/an/an/an/a7.437



University of California , Irvine



Assay Description
The assay was performed at 37 °C in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 uM L-arginine. Also included were 100 ...


Biochemistry 55: 3702-7 (2016)


Article DOI: 10.1021/acs.biochem.6b00261
BindingDB Entry DOI: 10.7270/Q2WW7GFX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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1.89E+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 reduction in NO production me...


J Med Chem 59: 4913-25 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VHQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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1.89E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL




J Med Chem 60: 9360-9375 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01356
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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1.32E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for...


J Med Chem 59: 4913-25 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VHQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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2.29E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for ...


J Med Chem 59: 4913-25 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VHQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens)
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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2.29E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL




J Med Chem 60: 9360-9375 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01356
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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n/an/a 91n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for ...


J Med Chem 59: 4913-25 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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n/an/a 142n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 ...


J Med Chem 59: 4913-25 (2016)


BindingDB Entry DOI: 10.7270/Q2J38VHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)