ZINC 12

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	60	0.78	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	300	0.70	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	400	0.69	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)	-2.52	1.26	-72.12	6	5	1	105	206.291	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.65	0.87	-52.03	5	5	0	106	205.283	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.52	0.93	-52.68	5	5	0	104	205.283	7	↓ MOL2 SDF SMILES Flexibase

15682449

Analogs

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Popular Name: DNC008737 DNC008737

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DDAH1-1-E	N(G),N(G)-dimethylarginine Dimethylaminohydrolase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.57	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	100	0.70	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)	-3.07	1.88	-42.53	6	5	0	106	199.254	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.24	1.43	-53.82	5	5	0	106	199.254	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.07	0.61	-116.68	7	5	1	107	200.262	7	↓ MOL2 SDF SMILES Flexibase

3804505

Analogs

4556609

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Popular Name: L-nio L-nio

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And 5 More

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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	9000	0.59	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	2200	0.66	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	4000	0.63	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	810	0.71	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 3), Eukaryotic	Eukaryotes	1420	0.68	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)	-2.65	0.77	-74.95	6	5	1	105	174.224	6	↓ MOL2 SDF SMILES Flexibase

15987659

Analogs

19594743

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And 41 More

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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	690	0.54	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	1600	0.51	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	830	0.53	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	8000	0.45	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	680	0.54	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	2700	0.49	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 3), Eukaryotic	Eukaryotes	150	0.60	Functional ≤ 10μM
NOS3-1-E	Nitric-oxide Synthase, Endothelial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.49	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)	-1.56	1.67	-17.55	5	9	0	149	233.228	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.56	1.66	-19.79	5	9	0	149	233.228	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.56	1.79	-39.25	4	9	-1	151	232.22	8	↓ 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

28373521

Analogs

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Popular Name: DNC005009 DNC005009

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Vendors

Chembo Pharma
- KB-182842
Chemstep
- 39395
- 39392

Activity (Go SEA)

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	9600	0.78	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)	DL
Ref Reference (pH 7)	0.81	3.32	-26.39	2	2	1	29	125.195	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.14	3.15	-109.21	4	2	2	32	126.203	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.14	3.38	-26.87	3	2	1	30	125.195	↓ MOL2 SDF SMILES Flexibase

28373528

Analogs

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Popular Name: DNC005009 DNC005009

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Vendors

Chembo Pharma
- KB-182842
Chemstep
- 39395

Activity (Go SEA)

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	9600	0.78	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)	0.81	3.36	-28.04	2	2	1	29	125.195	0	↓ 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

24773728

Analogs

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Vendors

American Custom Chemicals Corp.
- HCH0107460
Sigma Aldrich (Building Blocks)
- A5727|SIGMA

Activity (Go SEA)

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	100	0.58	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	80	0.58	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)	-3.18	-1.74	-126.95	10	9	2	164	249.319	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.18	-2.12	-112.39	9	9	1	166	248.311	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.18	-0.36	-249.23	11	9	3	168	250.327	10	↓ MOL2 SDF SMILES Flexibase

21982226

Analogs

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And 14 More

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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
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	5500	0.49	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	320	0.61	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)	-3.63	1.88	-54.5	6	9	0	164	219.201	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.63	1.62	-49.85	5	9	-1	162	218.193	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.63	1.58	-51.54	5	9	-1	162	218.193	7	↓ MOL2 SDF SMILES Flexibase

3874402

Analogs

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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	10000	0.54	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	340	0.70	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	540	0.67	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)	-3.39	1.4	-72.52	7	6	1	120	189.239	6	↓ MOL2 SDF SMILES Flexibase

3874404

Analogs

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Vendors

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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	10000	0.54	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	340	0.70	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	540	0.67	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)	-3.39	-6.24	-77.63	7	6	1	119	189.239	6	↓ MOL2 SDF SMILES Flexibase

1995987

Analogs

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Vendors

American Custom Chemicals Corp.
- AAA0004857
Molport BB
- MolPort-039-063-140

Activity (Go SEA)

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

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)	-2.72	1.31	-76.1	7	6	1	120	189.239	7	↓ MOL2 SDF SMILES Flexibase

1677684

Analogs

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Popular Name: DNC003578 DNC003578

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Vendors

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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	500	0.59	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	500	0.59	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)	-3.63	2.42	-84.81	7	9	1	168	220.209	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.63	2.1	-57.3	6	9	0	167	219.201	7	↓ MOL2 SDF SMILES Flexibase

3804508

Analogs

4475245

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And 6 More

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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	6000	0.56	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	5000	0.57	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	7900	0.55	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 3), Eukaryotic	Eukaryotes	1600	0.62	Functional ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 3), Eukaryotic	Eukaryotes	130	0.74	Functional ≤ 10μM
NOS3-1-E	Nitric-oxide Synthase, Endothelial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	0.61	Functional ≤ 10μM
Z80120-5-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other	Other	2800	0.60	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)	-2.15	1.54	-74.91	6	5	1	105	188.251	7	↓ MOL2 SDF SMILES Flexibase

13551344

Analogs

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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	60	0.84	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	3600	0.64	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)	-2.89	0.4	-54.94	6	5	0	106	191.256	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NOS1-2-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 'NOS1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NOS1-2-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": "NOS1-2-E",        
        "target.type": "B10"        

    });
</script>