ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	700	1.08	Binding ≤ 10μM
NOS3-7-E	Nitric Oxide Synthase, Endothelial (cluster #7 Of 7), Eukaryotic	Eukaryotes	440	1.11	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)	0.84	2.07	-28.28	3	2	1	40	111.168	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	1.37	-41.14	4	2	1	40	111.168	0	↓ MOL2 SDF SMILES Flexibase

13746441

Analogs

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Popular Name: DNC003572 DNC003572

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	3700	1.09	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	1800	1.15	Binding ≤ 10μM
NOS3-7-E	Nitric Oxide Synthase, Endothelial (cluster #7 Of 7), Eukaryotic	Eukaryotes	8200	1.02	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)	-0.12	-2.31	-28.02	3	3	1	47	101.129	0	↓ MOL2 SDF SMILES Flexibase

12946088

Analogs

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And 42 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	9600	1.17	Binding ≤ 10μM
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	4100	1.26	Binding ≤ 10μM
NOS3-7-E	Nitric Oxide Synthase, Endothelial (cluster #7 Of 7), Eukaryotic	Eukaryotes	4600	1.25	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)	0.05	0.71	-27.28	3	2	1	40	85.13	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NOS3-7-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 'NOS3-7-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NOS3-7-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": "NOS3-7-E",        
        "target.type": "B10"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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