UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1h-pyrazole-1-carboximidamide hydrochloride 1h-pyrazole-1-carboximidamide hy…

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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 (Ų) 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 ↓
Hi High (pH 8-9.5) -0.54 2.37 -5.62 3 4 0 68 110.12 1 ↓

Analogs

39293713
39293713

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Popular Name: 2-Amino-4-methoxypyridine 2-Amino-4-methoxypyridine

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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 (Ų) 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 ↓
Mid Mid (pH 6-8) 0.53 1.08 -29.41 3 3 1 49 125.151 1 ↓

Analogs

4798508
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 (Ų) 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 ↓

Analogs

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Popular Name: 2-Amino-3-methylpyridine 2-Amino-3-methylpyridine

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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 (Ų) 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 ↓
Mid Mid (pH 6-8) 0.92 2.24 -4.62 2 2 0 39 108.144 0 ↓

Analogs

39051638
39051638

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Popular Name: 4,5-Dimethylpyridin-2-amine 4,5-Dimethylpyridin-2-amine

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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 (Ų) 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 ↓
Hi High (pH 8-9.5) 1.35 2.69 -4.67 2 2 0 39 122.171 0 ↓

Analogs

2582068
2582068

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Popular Name: 2-Amino-4-methylpyridine 2-Amino-4-methylpyridine

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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 (Ų) 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 ↓
Hi High (pH 8-9.5) 0.92 2.15 -4.55 2 2 0 39 108.144 0 ↓

Analogs

39049942
39049942
39050053
39050053
39050487
39050487

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Popular Name: 2-Amino-6-methylpyridine 2-Amino-6-methylpyridine

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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 (Ų) 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 ↓

Analogs

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Popular Name: 2-Amino-3,4-dimethylpyridine 2-Amino-3,4-dimethylpyridine

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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 (Ų) 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 ↓
Hi High (pH 8-9.5) 1.30 2.81 -4.83 2 2 0 39 122.171 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Amino-5-methylpyridine 2-Amino-5-methylpyridine

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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 (Ų) 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 ↓
Mid Mid (pH 6-8) 0.97 2.12 -4.46 2 2 0 39 108.144 0 ↓

Analogs

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Popular Name: 2-Amino-4-ethylpyridine 2-Amino-4-ethylpyridine

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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 (Ų) 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 ↓
Hi High (pH 8-9.5) 1.39 2.91 -4.26 2 2 0 39 122.171 1 ↓
Hi High (pH 8-9.5) 4.38 7.54 -1.54 0 0 0 0 182.332 3 ↓

Analogs

38251535
38251535

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Popular Name: 1-Phenylimidazole 1-Phenylimidazole

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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 8000 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 6.87 -6.47 0 2 0 18 144.177 1 ↓
Mid Mid (pH 6-8) 1.27 7.39 -30.89 1 2 1 19 145.185 1 ↓

Parameters Provided:

target.name = NOS2-8-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 'NOS2-8-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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