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

6643273

Analogs

39293713

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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	1000	0.93	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	1000	0.93	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	1000	0.93	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)	0.53	0.78	-5.41	2	3	0	48	124.143	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	1.08	-29.41	3	3	1	49	125.151	1	↓ MOL2 SDF SMILES Flexibase

3804505

Analogs

4556609

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Popular Name: L-nio L-nio

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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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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

897320

Analogs

44672248

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Popular Name: Chlorzoxazone Chlorzoxazone

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS3-4-E	Nitric Oxide Synthase, Endothelial (cluster #4 Of 7), Eukaryotic	Eukaryotes	8700	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)	2.29	-0.12	-42.6	0	3	-1	49	168.559	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	2.51	-6.85	1	3	0	46	169.567	0	↓ MOL2 SDF SMILES Flexibase

5828966

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	140	1.37	Binding ≤ 10μM
NOS3-5-E	Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic	Eukaryotes	1260	1.18	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)	0.21	0.71	-33.01	4	2	1	52	123.176	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.73	-5.21	3	2	0	50	122.168	3	↓ MOL2 SDF SMILES Flexibase

13746441

Analogs

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Popular Name: DNC003572 DNC003572

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Vendors

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	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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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

1529776

Analogs

Draw Identity 99% 90% 80% 70%

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

13781172

Analogs

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Popular Name: DNC005032 DNC005032

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Chemstep
- 13663

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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	170	1.05	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	1600	0.90	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)	1.39	2.84	-28.83	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

27190938

Analogs

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Popular Name: DNC005032 DNC005032

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Chemstep
- 13663

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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	170	1.05	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	1600	0.90	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)	1.39	2.73	-28.82	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

27190942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005032 DNC005032

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Chemstep
- 13663

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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	170	1.05	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	1600	0.90	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)	1.39	2.84	-28.8	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

27190953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005032 DNC005032

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Vendors

Chemstep
- 13663

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	170	1.05	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	1600	0.90	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)	1.39	2.72	-28.86	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

28476631

Analogs

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Vendors

Chembo Pharma
- KB-70819

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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	31	0.96	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	9	1.02	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	470	0.81	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)	1.79	3.74	-29.29	3	2	1	40	153.249	0	↓ MOL2 SDF SMILES Flexibase

13952160

Analogs

4798508

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Popular Name: 2-Aminopyridine 2-Aminopyridine

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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

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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

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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	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

13454194

Analogs

34223952
39262116

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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

13776735

Analogs

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Vendors

ChemMol
- 96704756

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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
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	500	1.10	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	600	1.09	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)	0.89	2.17	-28.15	3	2	1	40	113.184	0	↓ MOL2 SDF SMILES Flexibase

13776737

Analogs

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ChemMol
- 96704756

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	400	1.12	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	500	1.10	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	600	1.09	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)	0.89	2.18	-28.17	3	2	1	40	113.184	0	↓ MOL2 SDF SMILES Flexibase

13776730

Analogs

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ChemMol
- 96704726

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	700	1.08	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	6000	0.91	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	3000	0.97	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)	0.80	2.09	-28.21	3	2	1	40	113.184	0	↓ MOL2 SDF SMILES Flexibase

13776732

Analogs

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ChemMol
- 96704726

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	700	1.08	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	6000	0.91	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	3000	0.97	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)	0.80	2.1	-28.22	3	2	1	40	113.184	0	↓ MOL2 SDF SMILES Flexibase

2141055

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And 9 More

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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	240	1.32	Binding ≤ 10μM
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	300	1.30	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	630	1.24	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	1.28	-28.03	3	2	1	38	99.157	0	↓ MOL2 SDF SMILES Flexibase

6266252

Analogs

6268312
6268382
25968090

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Chemstep
- 13679
- 13667

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	60	1.12	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	80	1.10	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	300	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)	1.13	-1.91	-26.85	3	2	1	39	127.211	0	↓ MOL2 SDF SMILES Flexibase

6268312

Analogs

6268382
25968090
6266252

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Chemstep
- 13679

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	60	1.12	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	80	1.10	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	300	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)	1.13	-1.92	-26.95	3	2	1	39	127.211	0	↓ MOL2 SDF SMILES Flexibase

6268382

Analogs

25968090
6266252
6268312

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Chemstep
- 13679

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	60	1.12	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	80	1.10	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	300	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)	1.13	-1.91	-26.85	3	2	1	39	127.211	0	↓ MOL2 SDF SMILES Flexibase

25968090

Analogs

6266252
6268312
6268382

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Chemstep
- 13679

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	60	1.12	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	80	1.10	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	300	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)	1.13	2.72	-28.83	3	2	1	40	127.211	0	↓ MOL2 SDF SMILES Flexibase

22779407

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And 1 More

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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	80	0.50	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	90	0.49	Binding ≤ 10μM
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	180	0.47	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)	2.73	8.38	-39.13	1	5	1	53	298.794	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.03	-35.47	1	5	1	53	298.794	4	↓ MOL2 SDF SMILES Flexibase

402702

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And 55 More

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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	1300	1.03	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	940	1.05	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	1200	1.04	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	2.72	-27.36	3	2	1	40	109.152	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	2.24	-4.62	2	2	0	39	108.144	0	↓ MOL2 SDF SMILES Flexibase

26144132

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	2700	0.78	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	3300	0.77	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)	1.76	4.01	-27.08	3	2	1	40	137.206	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.54	-4.53	2	2	0	39	136.198	1	↓ MOL2 SDF SMILES Flexibase

14985912

Analogs

39051638

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And 6 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	340	1.01	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	810	0.95	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	600	0.97	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)	1.35	3.17	-26.64	3	2	1	40	123.179	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.69	-4.67	2	2	0	39	122.171	0	↓ MOL2 SDF SMILES Flexibase

24687750

Analogs

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Popular Name: LS-193262 LS-193262

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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

21813

Analogs

39048555

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Chemstep
- 17112

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	330	0.91	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	49	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)	1.93	3.93	-24.72	3	2	1	40	137.206	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.56	-4.58	2	2	0	39	136.198	1	↓ MOL2 SDF SMILES Flexibase

21982226

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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

21815

Analogs

39048555

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Chemstep
- 14563

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	1200	0.75	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	110	0.89	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), 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)	2.42	4.65	-24.01	3	2	1	40	151.233	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	3.98	-4.71	2	2	0	39	150.225	1	↓ MOL2 SDF SMILES Flexibase

21814

Analogs

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Popular Name: DNC011161 DNC011161

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Chemstep
- 14562

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	90	0.90	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	15	1.00	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	50	0.93	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)	2.44	4.71	-25.08	3	2	1	40	151.233	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.34	-4.4	2	2	0	39	150.225	2	↓ MOL2 SDF SMILES Flexibase

17744492

Analogs

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Popular Name: DNC003588 DNC003588

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And 2 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	3200	1.10	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	2900	1.11	Binding ≤ 10μM
NOS3-5-E	Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), 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)	0.42	0.96	-26.9	3	2	1	38	117.197	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	0.92	-5.32	2	2	0	36	116.189	0	↓ MOL2 SDF SMILES Flexibase

3874402

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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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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

3806245

Analogs

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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	29	1.76	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	160	1.59	Binding ≤ 10μM
NOS3-5-E	Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic	Eukaryotes	1300	1.37	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)	0.29	0.49	-28.44	4	2	1	52	105.186	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	0.6	-3.56	3	2	0	50	104.178	2	↓ MOL2 SDF SMILES Flexibase

1677684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003578 DNC003578

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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

4676170

Analogs

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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	160	1.90	Binding ≤ 10μM
NOS2-6-E	Nitric Oxide Synthase, Inducible (cluster #6 Of 9), Eukaryotic	Eukaryotes	3000	1.55	Binding ≤ 10μM
NOS3-5-E	Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic	Eukaryotes	7000	1.44	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)	-0.09	-0.39	-28.46	4	2	1	52	91.159	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	-0.26	-3.76	3	2	0	50	90.151	1	↓ MOL2 SDF SMILES Flexibase

18354955

Analogs

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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	410	1.49	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	900	1.41	Binding ≤ 10μM
NOS3-5-E	Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic	Eukaryotes	1100	1.39	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)	0.02	0.66	-27.86	3	2	1	40	103.17	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.15	0.57	-27.91	3	2	1	38	103.17	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.57	-7.03	2	2	0	36	102.162	↓ MOL2 SDF SMILES Flexibase

28378768

Analogs

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Popular Name: DNC005006 DNC005006

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Vendors

Chemstep
- 13602

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	140	1.07	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	160	1.06	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	6300	0.81	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	2.59	-29	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

28378775

Analogs

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Popular Name: DNC005006 DNC005006

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Vendors

Chemstep
- 13602

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	140	1.07	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	160	1.06	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	6300	0.81	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	2.73	-29.02	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

28378781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005006 DNC005006

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Vendors

Chemstep
- 13602

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	140	1.07	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	160	1.06	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	6300	0.81	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	2.72	-28.98	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

28378787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005006 DNC005006

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Vendors

Chemstep
- 13602

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	140	1.07	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	160	1.06	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	6300	0.81	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	2.59	-29.03	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

149580

Analogs

2582068

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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

12410215

Analogs

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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	570	0.73	Binding ≤ 10μM
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	2600	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)	2.66	4.59	-31.72	3	2	1	38	201.702	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	4.62	-3.64	2	2	0	38	200.694	2	↓ MOL2 SDF SMILES Flexibase

13781173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005033 DNC005033

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Chemstep
- 74844

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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	390	0.90	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	300	0.91	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	3500	0.76	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)	1.95	3.6	-29.3	3	2	1	40	141.238	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = NOS3_HUMAN
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 'NOS3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=NOS3_HUMAN&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": "NOS3_HUMAN"        

    });
</script>