ZINC 12

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	7300	0.55	Binding ≤ 10μM
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic	Eukaryotes	140	0.74	Binding ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	6100	0.56	Functional ≤ 10μM
Z80301-1-O	N9 (cluster #1 Of 2), Other	Other	6300	0.56	Functional ≤ 10μM
Z80418-1-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other	Other	3780	0.58	Functional ≤ 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)	0.71	2.16	-90.15	6	3	2	65	179.267	4	↓ MOL2 SDF SMILES Flexibase

40379072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009024 DNC009024

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic	Eukaryotes	450	0.74	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)	2.11	4.97	-31.56	3	2	1	38	163.244	3	↓ MOL2 SDF SMILES Flexibase

40835971

Analogs

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic	Eukaryotes	250	0.71	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)	1.71	5.52	-31.31	3	2	1	38	177.271	4	↓ MOL2 SDF SMILES Flexibase

40835973

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic	Eukaryotes	250	0.71	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)	1.71	5.53	-31.3	3	2	1	38	177.271	4	↓ MOL2 SDF SMILES Flexibase

15539939

Analogs

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Popular Name: DNC009023 DNC009023

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic	Eukaryotes	200	0.85	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)	1.55	4.13	-31.55	3	2	1	38	149.217	3	↓ MOL2 SDF SMILES Flexibase

2141063

Analogs

34958033
36771802
36791903

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And 13 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic	Eukaryotes	790	0.57	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)	2.69	-0.52	-28.03	2	2	1	26	199.277	3	↓ MOL2 SDF SMILES Flexibase

6001367

Analogs

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Vendors

Activity (Go SEA)

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 = NOS2-3-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 'NOS2-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NOS2-3-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": "NOS2-3-E",        
        "target.type": "B10"        

    });
</script>