ZINC 12

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	9800	1.00	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	1500	1.16	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)	-0.19	-2.41	-30.22	3	3	1	49	101.129	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-2.36	-29.99	3	3	1	47	101.129	0	↓ MOL2 SDF SMILES Flexibase

13588700

Analogs

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Popular Name: DNC012000 DNC012000

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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	9800	1.00	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	1500	1.16	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)	-0.19	-2.41	-30.23	3	3	1	49	101.129	0	↓ MOL2 SDF SMILES Flexibase

13588712

Analogs

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Chemstep
- 13823

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	2300	0.88	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	170	1.05	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)	0.71	-0.87	-29.42	3	3	1	49	129.183	1	↓ MOL2 SDF SMILES Flexibase

13588693

Analogs

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Popular Name: DNC011968 DNC011968

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Vendors

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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	1400	1.17	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	74	1.43	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)	-0.16	-2.42	-30.46	3	3	1	49	101.129	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.03	-2.39	-30.26	3	3	1	47	101.129	0	↓ MOL2 SDF SMILES Flexibase

13588694

Analogs

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Popular Name: DNC011968 DNC011968

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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	1400	1.17	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	74	1.43	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)	-0.16	-2.41	-30.54	3	3	1	49	101.129	0	↓ MOL2 SDF SMILES Flexibase

13588695

Analogs

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Popular Name: DNC011977 DNC011977

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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	1800	1.01	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	280	1.15	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)	0.35	-1.62	-30.97	3	3	1	49	115.156	1	↓ MOL2 SDF SMILES Flexibase

13588696

Analogs

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Popular Name: DNC011977 DNC011977

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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	1800	1.01	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	280	1.15	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)	0.35	-1.64	-30.95	3	3	1	49	115.156	1	↓ MOL2 SDF SMILES Flexibase

13588701

Analogs

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Popular Name: DNC011976 DNC011976

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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	2800	0.97	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	1600	1.01	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)	0.35	-1.59	-29.97	3	3	1	49	115.156	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	-1.58	-29.46	3	3	1	47	115.156	1	↓ MOL2 SDF SMILES Flexibase

13588702

Analogs

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Popular Name: DNC011976 DNC011976

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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	2800	0.97	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	1600	1.01	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)	0.35	-1.59	-29.96	3	3	1	49	115.156	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	-1.58	-29.47	3	3	1	47	115.156	1	↓ MOL2 SDF SMILES Flexibase

13588711

Analogs

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Chemstep
- 13827

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	1700	0.90	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	120	1.08	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)	0.68	-0.95	-29.96	3	3	1	49	129.183	1	↓ MOL2 SDF SMILES Flexibase

19796052

Analogs

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Popular Name: H-Arg(NO2)-OH H-Arg(NO2)-OH

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	80	0.66	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	500	0.59	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	5500	0.49	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	7600	0.48	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	320	0.61	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	500	0.59	Binding ≤ 10μM
Z50597-6-O	Rattus Norvegicus (cluster #6 Of 12), Other	Other	3000	0.52	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)	-3.63	1.9	-54.25	6	9	0	164	219.201	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.63	1.57	-53.16	5	9	-1	162	218.193	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.63	1.57	-48.12	5	9	-1	162	218.193	7	↓ MOL2 SDF SMILES Flexibase

1529776

Analogs

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Popular Name: L-NMMA L-NMMA

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	4300	0.58	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	860	0.65	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	4200	0.58	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 3), Eukaryotic	Eukaryotes	100	0.75	Functional ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.70	Functional ≤ 10μM
NOS3-1-E	Nitric-oxide Synthase, Endothelial (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.70	Functional ≤ 10μM
Z50597-6-O	Rattus Norvegicus (cluster #6 Of 12), Other	Other	3000	0.59	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)	-3.26	1.39	-72.47	7	6	1	117	189.239	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.62	17.49	-47.16	0	0	-1	0	421.61	5	↓ MOL2 SDF SMILES Flexibase

13588706

Analogs

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Chemstep
- 13824

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	680	0.96	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	120	1.08	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)	0.71	-0.98	-29.46	3	3	1	49	129.183	1	↓ MOL2 SDF SMILES Flexibase

13588705

Analogs

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Chemstep
- 13828

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	850	0.94	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	160	1.06	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)	0.68	-0.99	-29.7	3	3	1	49	129.183	1	↓ MOL2 SDF SMILES Flexibase

13588691

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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	400	1.12	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	500	1.10	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)	0.20	-1.67	-34.77	3	3	1	49	180.025	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	-2.21	-11.94	2	3	0	45	179.017	1	↓ MOL2 SDF SMILES Flexibase

13588692

Analogs

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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	400	1.12	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	500	1.10	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)	0.20	-1.66	-34.77	3	3	1	49	180.025	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	-2.2	-11.93	2	3	0	45	179.017	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = NOS1_MOUSE
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'NOS1\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=NOS1_MOUSE&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', {
        "annotation.name": "NOS1_MOUSE"        

    });
</script>