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SMILES: NC(=Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1

InChI Key: InChIKey=ACTRHEQNZRHTRP-UHFFFAOYSA-N

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50206068   
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


(Rattus norvegicus (rat))
BDBM50206068
PNG
(CHEMBL233654 | N-(2-{1-[2-(4-Bromo-phenyl)-ethyl]-...)
Show SMILES NC(=Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1 |w:2.2|
Show InChI InChI=1S/C25H26BrN5S2/c26-18-5-3-17(4-6-18)9-12-31-13-10-19(11-14-31)29-25-30-21-8-7-20(16-23(21)33-25)28-24(27)22-2-1-15-32-22/h1-8,15-16,19H,9-14H2,(H2,27,28)(H,29,30)
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n/an/a 4.70E+3n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat neuronal NOS activity


Bioorg Med Chem Lett 17: 2540-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.011
BindingDB Entry DOI: 10.7270/Q2WM1F6B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50206068
PNG
(CHEMBL233654 | N-(2-{1-[2-(4-Bromo-phenyl)-ethyl]-...)
Show SMILES NC(=Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1 |w:2.2|
Show InChI InChI=1S/C25H26BrN5S2/c26-18-5-3-17(4-6-18)9-12-31-13-10-19(11-14-31)29-25-30-21-8-7-20(16-23(21)33-25)28-24(27)22-2-1-15-32-22/h1-8,15-16,19H,9-14H2,(H2,27,28)(H,29,30)
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n/an/a 4.40E+3n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human neuronal NOS activity


Bioorg Med Chem Lett 17: 2540-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.011
BindingDB Entry DOI: 10.7270/Q2WM1F6B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Rattus norvegicus)
BDBM50206068
PNG
(CHEMBL233654 | N-(2-{1-[2-(4-Bromo-phenyl)-ethyl]-...)
Show SMILES NC(=Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1 |w:2.2|
Show InChI InChI=1S/C25H26BrN5S2/c26-18-5-3-17(4-6-18)9-12-31-13-10-19(11-14-31)29-25-30-21-8-7-20(16-23(21)33-25)28-24(27)22-2-1-15-32-22/h1-8,15-16,19H,9-14H2,(H2,27,28)(H,29,30)
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n/an/a 5.20E+3n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat endothelial NOS activity


Bioorg Med Chem Lett 17: 2540-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.011
BindingDB Entry DOI: 10.7270/Q2WM1F6B
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50206068
PNG
(CHEMBL233654 | N-(2-{1-[2-(4-Bromo-phenyl)-ethyl]-...)
Show SMILES NC(=Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1 |w:2.2|
Show InChI InChI=1S/C25H26BrN5S2/c26-18-5-3-17(4-6-18)9-12-31-13-10-19(11-14-31)29-25-30-21-8-7-20(16-23(21)33-25)28-24(27)22-2-1-15-32-22/h1-8,15-16,19H,9-14H2,(H2,27,28)(H,29,30)
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n/an/a 2.10E+3n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human endothelial NOS activity


Bioorg Med Chem Lett 17: 2540-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.011
BindingDB Entry DOI: 10.7270/Q2WM1F6B
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50206068
PNG
(CHEMBL233654 | N-(2-{1-[2-(4-Bromo-phenyl)-ethyl]-...)
Show SMILES NC(=Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1 |w:2.2|
Show InChI InChI=1S/C25H26BrN5S2/c26-18-5-3-17(4-6-18)9-12-31-13-10-19(11-14-31)29-25-30-21-8-7-20(16-23(21)33-25)28-24(27)22-2-1-15-32-22/h1-8,15-16,19H,9-14H2,(H2,27,28)(H,29,30)
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n/an/a 7.50E+4n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human inducible NOS activity


Bioorg Med Chem Lett 17: 2540-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.011
BindingDB Entry DOI: 10.7270/Q2WM1F6B
More data for this
Ligand-Target Pair