ZINC 12

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

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

402702

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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

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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

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39051638

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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	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

21813

Analogs

39048555

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- 17112

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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

21815

Analogs

39048555

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- 14563

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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	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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- 14562

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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	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

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

1621612

Analogs

34583572
39048748
39050849
39051454
39051455

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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	2200	0.88	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	7200	0.80	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	2800	0.86	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	3.09	-25.23	3	2	1	40	123.179	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	2.66	-4.91	2	2	0	39	122.171	0	↓ MOL2 SDF SMILES Flexibase

19118456

Analogs

39048555
39051455

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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	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

1767816

Analogs

39051311

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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	59	1.12	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	81	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)	0.33	0.85	-26.97	5	3	1	66	124.167	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	0.38	-5.39	4	3	0	65	123.159	0	↓ MOL2 SDF SMILES Flexibase

26146228

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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	2000	0.89	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	3600	0.85	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	3.35	-26.5	3	2	1	40	123.179	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	2.88	-4.62	2	2	0	39	122.171	0	↓ MOL2 SDF SMILES Flexibase

19075790

Analogs

39049942
39050053
39050487

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	2000	1.00	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	820	1.07	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)	0.57	2.09	-4.82	2	2	0	39	108.144	0	↓ MOL2 SDF SMILES Flexibase

26147004

Analogs

39050142

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- 16778

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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	610	0.87	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	1300	0.82	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	3400	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)	1.82	3.85	-26.89	3	2	1	40	137.206	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	3.37	-4.39	2	2	0	39	136.198	1	↓ MOL2 SDF SMILES Flexibase

26145526

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	76	1.11	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	150	1.06	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	3.29	-27.03	3	2	1	40	123.179	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	2.81	-4.83	2	2	0	39	122.171	0	↓ MOL2 SDF SMILES Flexibase

164623

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	600	1.09	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	3100	0.96	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)	0.97	2.59	-27.08	3	2	1	40	109.152	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	2.12	-4.46	2	2	0	39	108.144	0	↓ MOL2 SDF SMILES Flexibase

5197422

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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	2200	0.88	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	230	1.03	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	4300	0.83	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	3.38	-27.65	3	2	1	40	123.179	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	2.91	-4.26	2	2	0	39	122.171	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	7.54	-1.54	0	0	0	0	182.332	3	↓ MOL2 SDF SMILES Flexibase

154817

Analogs

39119704
39119710
39119715
39119730

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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	6600	0.66	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	4600	0.68	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	1400	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)	1.66	4.31	-28.62	3	2	1	40	145.185	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	3.85	-6.27	2	2	0	39	144.177	0	↓ MOL2 SDF SMILES Flexibase

4217344

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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

4127238

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	2500	0.65	Binding ≤ 10μM
Q9BDP5-1-E	Inducible Nitric Oxide Synthase (cluster #1 Of 1), 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)	1.56	3.89	-7.73	1	5	0	75	163.136	1	↓ MOL2 SDF SMILES Flexibase

6643273

Analogs

39293713

Draw Identity 99% 90% 80% 70%

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Vendors

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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	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

Parameters Provided:

target.name = NOS3-6-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 'NOS3-6-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NOS3-6-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "NOS3-6-E",        
        "target.type": "B10"        

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