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

3951312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1400W 1400W

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

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	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

62987125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014522 DNC014522

Find On: PubMed — Wikipedia — Google

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	300	0.54	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)	3.33	7.98	-32.88	3	2	1	38	225.315	4	↓ MOL2 SDF SMILES Flexibase

59926595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014521 DNC014521

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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	10000	0.54	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)	1.58	3.43	-33.02	3	3	1	47	179.243	4	↓ MOL2 SDF SMILES Flexibase

156633

Analogs

22172988
22173678
36373992

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 22 More

Activity (Go SEA)

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	5000	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)	1.68	7.55	-7.81	0	2	0	18	172.231	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	8.02	-29.34	1	2	1	19	173.239	2	↓ MOL2 SDF SMILES Flexibase

13281814

Analogs

17022433
42899572
42899575
42906728
42906731

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014519 DNC014519

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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	5000	0.53	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)	2.04	7.71	-7.09	0	2	0	18	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	8.18	-28.78	1	2	1	19	187.266	2	↓ MOL2 SDF SMILES Flexibase

17022433

Analogs

42899572
42899575
42906728
42906731
42906769

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014519 DNC014519

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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	5000	0.53	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)	2.04	7.71	-7.12	0	2	0	18	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	8.17	-28.75	1	2	1	19	187.266	2	↓ MOL2 SDF SMILES Flexibase

8508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014518 DNC014518

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	5000	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)	0.39	0.69	-10.23	0	3	0	30	173.219	2	↓ MOL2 SDF SMILES Flexibase

26894532

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

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	6300	0.66	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)	1.64	2.43	-6.87	1	3	0	38	148.165	1	↓ MOL2 SDF SMILES Flexibase

4159137

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK425077
eMolecules
- 207339420
Alinda
- IVK/9328915
Innovapharm
- STT-00303828
Otava
- 0109290072

And 4 More

Activity (Go SEA)

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	850	0.35	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)	4.06	0.58	-22.96	1	4	0	59	323.392	2	↓ MOL2 SDF SMILES Flexibase

13952160

Analogs

4798508

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Aminopyridine 2-Aminopyridine

Find On: PubMed — Wikipedia — Google

Vendors

And 61 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	8700	1.01	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	1900	1.14	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	2800	1.11	Binding ≤ 10μM
P4K2A-1-E	PI4-kinase Type II (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
P4K2B-1-E	PI4-kinase Type II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
PI4KA-1-E	PI4-kinase Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
PI4KB-2-E	PI4-kinase Beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	7100	1.03	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)	0.52	1.48	-4.52	2	2	0	39	94.117	0	↓ MOL2 SDF SMILES Flexibase

19796052

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

And 25 More

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	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

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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

14007939

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 52 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	2400	0.79	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)	2.39	3.78	-5.08	1	2	0	29	197.035	0	↓ MOL2 SDF SMILES Flexibase

8764137

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 53 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	4300	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)	2.41	-1.73	-4.74	1	2	0	29	197.035	0	↓ MOL2 SDF SMILES Flexibase

12336533

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 28 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	4200	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)	2.26	-1.12	-5.58	1	2	0	29	152.584	0	↓ MOL2 SDF SMILES Flexibase

13454194

Analogs

34223952
39262116

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 60 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	800	0.71	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	5800	0.61	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	2500	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)	1.54	3.93	-11.35	1	5	0	75	163.136	1	↓ MOL2 SDF SMILES Flexibase

1529776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-NMMA L-NMMA

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

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
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

3874402

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

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	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

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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	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

149580

Analogs

2582068

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 67 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	40	1.29	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	170	1.18	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	72	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)	0.92	2.63	-27.41	3	2	1	40	109.152	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	2.15	-4.55	2	2	0	39	108.144	0	↓ MOL2 SDF SMILES Flexibase

40448363

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 9 More

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	2500	0.65	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	5700	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)	2.27	4.07	-7.38	1	3	0	52	222.045	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.27	4.12	-9.93	1	3	0	52	222.045	0	↓ MOL2 SDF SMILES Flexibase

3870920

Analogs

39246631

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 21 More

Activity (Go SEA)

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	1800	0.62	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	290	0.70	Binding ≤ 10μM
NOS3-2-E	Nitric Oxide Synthase, Endothelial (cluster #2 Of 7), Eukaryotic	Eukaryotes	2000	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)	2.47	4.41	-8.35	1	5	0	75	242.032	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.28	-39.17	0	5	-1	73	241.024	1	↓ MOL2 SDF SMILES Flexibase

4217344

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 54 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-6-E	Nitric-oxide Synthase, Brain (cluster #6 Of 7), Eukaryotic	Eukaryotes	400	1.12	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	700	1.08	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), 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)	-0.54	2.36	-31.88	4	4	1	69	111.128	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	2.37	-5.62	3	4	0	68	110.12	1	↓ MOL2 SDF SMILES Flexibase

24687750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-193262 LS-193262

Find On: PubMed — Wikipedia — Google

Vendors

Sigma Aldrich (Building Blocks)
- SML0178|SIGMA

Activity (Go SEA)

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

19118456

Analogs

39048555
39051455

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 47 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	100	1.09	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	45	1.14	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	45	1.14	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)	1.36	2.76	-4.89	2	2	0	39	122.171	0	↓ MOL2 SDF SMILES Flexibase

13780218

Analogs

33817837
34450393
34979483
37059646
37059651

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011569 DNC011569

Find On: PubMed — Wikipedia — Google

Vendors

Enamine BB Make on Demand
- BBV-42883417

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	2500	0.49	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	9000	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)	1.48	4.58	-50.27	4	5	1	85	224.284	6	↓ MOL2 SDF SMILES Flexibase

13551344

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

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	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

8034829

Analogs

14951055

Draw Identity 99% 90% 80% 70%

Popular Name: Aminoguanidine Aminoguanidine

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-3-E	Diamine Oxidase (cluster #3 Of 4), Eukaryotic	Eukaryotes	140	1.92	Binding ≤ 10μM
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	5900	1.46	Binding ≤ 10μM
NOS2-6-E	Nitric Oxide Synthase, Inducible (cluster #6 Of 9), Eukaryotic	Eukaryotes	3900	1.51	Binding ≤ 10μM
NOS1-1-E	Nitric-oxide Synthase, Brain (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	1.46	Functional ≤ 10μM
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 3), Eukaryotic	Eukaryotes	4500	1.50	Functional ≤ 10μM
Z80418-8-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #8 Of 9), Other	Other	50	2.04	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)	-2.27	-7.4	-28.95	7	4	1	89	75.095	1	↓ MOL2 SDF SMILES Flexibase

25978177

Analogs

6634218

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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 3), Eukaryotic	Eukaryotes	10000	0.54	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)	1.37	4.77	-28.6	3	2	1	40	175.255	0	↓ MOL2 SDF SMILES Flexibase

3804508

Analogs

4475245

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

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	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

15987659

Analogs

19594743

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 41 More

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	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

Parameters Provided:

annotation.name = NOS1_RAT
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\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=NOS1_RAT&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_RAT"        

    });
</script>