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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Nitric oxide synthase, brain' and Ligand = 'BDBM50225106'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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15n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)


Article DOI: 10.1021/jm980072p
BindingDB Entry DOI: 10.7270/Q2862H4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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500n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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610 -36.1n/an/an/an/an/a7.530



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 50: 2089-99 (2007)


Article DOI: 10.1021/jm061305c
BindingDB Entry DOI: 10.7270/Q2W0947W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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4.55E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS


J Med Chem 53: 7804-24 (2010)


Article DOI: 10.1021/jm100947x
BindingDB Entry DOI: 10.7270/Q2NC61FT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human (neuronal nitric oxide synthase) n-NOS


Bioorg Med Chem Lett 13: 1981-4 (2003)


BindingDB Entry DOI: 10.7270/Q2FN16QG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
Concentration required to inhibit neuronal nitric oxide synthase


Bioorg Med Chem Lett 12: 2561-4 (2002)


BindingDB Entry DOI: 10.7270/Q2VD6XS8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Mus musculus)
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of neuronal nitric oxide synthase (nNOS) in mice


Bioorg Med Chem Lett 14: 313-6 (2003)


BindingDB Entry DOI: 10.7270/Q2XP74C4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase


J Med Chem 41: 3675-83 (1998)


Article DOI: 10.1021/jm970840x
BindingDB Entry DOI: 10.7270/Q2XP75MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibitory activity against nNOS(constitutive isoform found in neurons)


Bioorg Med Chem Lett 6: 999-1002 (1996)


Article DOI: 10.1016/0960-894X(96)00144-8
BindingDB Entry DOI: 10.7270/Q2TT4QZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay


J Med Chem 41: 2636-42 (1998)


Article DOI: 10.1021/jm980073h
BindingDB Entry DOI: 10.7270/Q26Q1WD7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS by hemoglobin capture assay


J Med Chem 52: 4533-7 (2009)


Article DOI: 10.1021/jm900380j
BindingDB Entry DOI: 10.7270/Q2TQ61G8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS expressed in Escherichia coli by hemoglobin capture assay


Bioorg Med Chem 20: 2435-43 (2012)


Article DOI: 10.1016/j.bmc.2012.01.037
BindingDB Entry DOI: 10.7270/Q26110TZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in HEK293T cells preincubated for 30 mins prior A23187-induced activation measured after 6 hrs by Griess assay


Bioorg Med Chem 20: 2435-43 (2012)


Article DOI: 10.1016/j.bmc.2012.01.037
BindingDB Entry DOI: 10.7270/Q26110TZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O |r,w:8.8|
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of wild type rat nNOS by hemoglobin capture assay


J Med Chem 52: 4533-7 (2009)


Article DOI: 10.1021/jm900380j
BindingDB Entry DOI: 10.7270/Q2TQ61G8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)