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PDB code 3JX6

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 16 hits Enzyme Inhibition Constant Data   
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

  (406/422 = 96%)
(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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5.30n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS


J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain

  (406/422 = 96%)
(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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US Patent
14n/an/an/an/an/an/an/an/a



Northwestern University; The Regents of the University of California

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)


BindingDB Entry DOI: 10.7270/Q2QR4VW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain

  (419/422 > 99%)
(Rattus norvegicus (rat))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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14n/an/an/an/an/an/a7.4n/a



Northwestern University

US Patent


Assay Description
To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37 C. in HEPES b...


US Patent US9212144 (2015)


BindingDB Entry DOI: 10.7270/Q2K0732P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain

  (419/422 > 99%)
(Rattus norvegicus (rat))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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14n/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 NO production by hemoglobin capture assay


J Med Chem 57: 1513-30 (2014)


Article DOI: 10.1021/jm401838x
BindingDB Entry DOI: 10.7270/Q2MP54SZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain

  (419/422 > 99%)
(Rattus norvegicus (rat))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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37n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain

  (406/422 = 96%)
(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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37n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain

  (406/422 = 96%)
(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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41n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain

  (419/422 > 99%)
(Rattus norvegicus (rat))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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49n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain

  (419/422 > 99%)
(Rattus norvegicus (rat))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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66n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain

  (406/422 = 96%)
(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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318n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain

  (406/422 = 96%)
(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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318n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain

  (406/422 = 96%)
(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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440n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain

  (413/422 = 98%)
(Mus musculus)
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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2.84E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain

  (413/422 = 98%)
(Mus musculus)
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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4.40E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...


US Patent US9783500 (2017)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2930WBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain

  (419/422 > 99%)
(Rattus norvegicus (rat))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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3.94E+6n/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

  (406/422 = 96%)
(Homo sapiens (Human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS expressed in human 293T cells assessed as nitrite formation after 8 hrs by Griess reaction


J Med Chem 54: 2039-48 (2011)


Article DOI: 10.1021/jm101071n
BindingDB Entry DOI: 10.7270/Q2571CB0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output