ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-1-E	Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic	Eukaryotes	120	0.39	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	5000	0.30	Binding ≤ 10μM
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	3500	0.31	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.31	9.82	-28.79	4	3	1	50	370.929	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	9.36	-7.3	3	3	0	50	369.921	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	11.22	-52.4	4	3	1	52	370.929	8	↓ MOL2 SDF SMILES Flexibase

22779407

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-1-E	Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic	Eukaryotes	80	0.50	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	90	0.49	Binding ≤ 10μM
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	180	0.47	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	8.38	-39.13	1	5	1	53	298.794	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.03	-35.47	1	5	1	53	298.794	4	↓ MOL2 SDF SMILES Flexibase

12410215

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-3-E	Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic	Eukaryotes	570	0.73	Binding ≤ 10μM
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	4.59	-31.72	3	2	1	38	201.702	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	4.62	-3.64	2	2	0	38	200.694	2	↓ MOL2 SDF SMILES Flexibase

5205353

Analogs

12576627

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	8000	0.51	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.54	-0.95	-42.57	5	5	1	98	214.27	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	-0.86	-13.06	4	5	0	96	213.262	3	↓ MOL2 SDF SMILES Flexibase

3872533

Analogs

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Popular Name: Etpi hcl Etpi hcl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-3-E	Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic	Eukaryotes	320	0.57	Binding ≤ 10μM
NOS1-3-E	Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic	Eukaryotes	320	0.57	Binding ≤ 10μM
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	9400	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	5.98	-3.8	2	2	0	38	248.273	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	5.92	-33.79	3	2	1	38	249.281	5	↓ MOL2 SDF SMILES Flexibase

6001367

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-3-E	Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic	Eukaryotes	120	0.81	Binding ≤ 10μM
NOS1-3-E	Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic	Eukaryotes	120	0.81	Binding ≤ 10μM
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic	Eukaryotes	870	0.71	Binding ≤ 10μM
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	400	0.75	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	4.96	-4.29	2	2	0	38	180.276	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	5.53	-4.46	2	2	0	36	180.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	4.91	-28.24	3	2	1	38	181.284	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NOS3-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'NOS3-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NOS3-3-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "NOS3-3-E",        
        "target.type": "B10"        

    });
</script>