UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC005704 DNC005704

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 60 0.78 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 (Ų) 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 ↓
Hi High (pH 8-9.5) -2.65 0.87 -52.03 5 5 0 106 205.283 6 ↓
Hi High (pH 8-9.5) -2.52 0.93 -52.68 5 5 0 104 205.283 7 ↓

Analogs

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Popular Name: DNC008737 DNC008737

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DDAH1-1-E N(G),N(G)-dimethylarginine Dimethylaminohydrolase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.57 Binding ≤ 10μM
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.07 1.88 -42.53 6 5 0 106 199.254 7 ↓
Hi High (pH 8-9.5) -2.24 1.43 -53.82 5 5 0 106 199.254 7 ↓
Hi High (pH 8-9.5) -3.07 0.61 -116.68 7 5 1 107 200.262 7 ↓

Analogs

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Popular Name: 1,3-PBIT (dihydrobromide) 1,3-PBIT (dihydrobromide)

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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 250 0.51 Binding ≤ 10μM
Z50425-13-O Plasmodium Falciparum (cluster #13 Of 22), Other Other 794 0.47 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 4.11 -76.6 8 4 2 103 284.454 8 ↓
Hi High (pH 8-9.5) 1.48 4.23 -33.95 7 4 1 101 283.446 8 ↓

Analogs

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Popular Name: 1400W 1400W

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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 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 (Ų) 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 ↓

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

4556609
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 (Ų) 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 ↓

Analogs

4228257
4228257

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Popular Name: Sapropterin Sapropterin

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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 1120 0.49 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) -1.15 -4.44 -11.69 7 8 0 136 241.251 2 ↓
Ref Reference (pH 7) -1.15 -5.1 -20.07 7 8 0 136 241.251 2 ↓

Analogs

19594743
19594743

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Popular Name: H-Arg(NO2)-OMe.HCl H-Arg(NO2)-OMe.HCl

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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 (Ų) 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 ↓
Ref Reference (pH 7) -1.56 1.66 -19.79 5 9 0 149 233.228 8 ↓
Mid Mid (pH 6-8) -1.56 1.79 -39.25 4 9 -1 151 232.22 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003572 DNC003572

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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 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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-Dihydro-2H-pyrrol-5-amine hydrochloride 3,4-Dihydro-2H-pyrrol-5-amine hy…

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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 (Ų) 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 ↓

Analogs

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Popular Name: 4-[(2-cyclobutylimidazo[4,5-b]pyrazin-3-yl)methyl]-7,8-difluoro-1H-quinolin-2-one 4-[(2-cyclobutylimidazo[4,5-b]py…

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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 300 0.34 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 91 0.37 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 9.12 -18.56 1 6 0 76 367.359 3 ↓
Hi High (pH 8-9.5) 3.02 7.17 -56.87 0 6 -1 80 366.351 3 ↓

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 (Ų) 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 ↓
Hi High (pH 8-9.5) 8.62 17.49 -47.16 0 0 -1 0 421.61 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005029 DNC005029

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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 610 0.97 Binding ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 930 0.94 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) 1.50 2.37 -28.92 3 2 1 40 127.211 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005029 DNC005029

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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 610 0.97 Binding ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 930 0.94 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) 1.50 2.54 -28.91 3 2 1 40 127.211 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005029 DNC005029

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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 610 0.97 Binding ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 930 0.94 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) 1.50 2.43 -28.81 3 2 1 40 127.211 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005029 DNC005029

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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 610 0.97 Binding ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 930 0.94 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) 1.50 2.33 -28.92 3 2 1 40 127.211 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005032 DNC005032

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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 (Ų) 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 ↓

Analogs

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Popular Name: DNC005032 DNC005032

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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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005032 DNC005032

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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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005032 DNC005032

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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 (Ų) 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 ↓

Analogs

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Popular Name: DNC005009 DNC005009

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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 9600 0.78 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 3.32 -26.39 2 2 1 29 125.195 0 ↓
Lo Low (pH 4.5-6) -0.14 3.15 -109.21 4 2 2 32 126.203 0 ↓
Lo Low (pH 4.5-6) -0.14 3.38 -26.87 3 2 1 30 125.195 0 ↓

Analogs

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Popular Name: DNC005009 DNC005009

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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 9600 0.78 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 3.36 -28.04 2 2 1 29 125.195 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005033 DNC005033

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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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005033 DNC005033

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 3.52 -29.34 3 2 1 40 141.238 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005033 DNC005033

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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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005033 DNC005033

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 3.52 -29.34 3 2 1 40 141.238 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005168 DNC005168

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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 2800 0.97 Binding ≤ 10μM
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), 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) 0.30 1.75 -31.66 3 2 1 40 131.224 0 ↓
Hi High (pH 8-9.5) -2.35 1.62 -13.72 3 2 0 40 130.216 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,4aR,7aR)-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[e]pyridin-2-amine (4R,4aR,7aR)-4-methyl-4,4a,5,6,7…

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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 (Ų) 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 ↓

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

14951055
14951055

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Popular Name: Aminoguanidine Aminoguanidine

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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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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 (Ų) 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 ↓
Hi High (pH 8-9.5) -3.63 1.57 -53.16 5 9 -1 162 218.193 7 ↓
Hi High (pH 8-9.5) -3.63 1.57 -48.12 5 9 -1 162 218.193 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine N-{(4s)-4-Amino-5-[(2-Aminoethyl…

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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 (Ų) 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 ↓
Mid Mid (pH 6-8) -3.18 -2.12 -112.39 9 9 1 166 248.311 10 ↓
Lo Low (pH 4.5-6) -3.18 -0.36 -249.23 11 9 3 168 250.327 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-1H-indazole 4-bromo-1H-indazole

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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 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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-1H-indazole 6-bromo-1H-indazole

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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 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 (Ų) 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 ↓

Analogs

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Popular Name: 7-chloro-1H-indazole 7-chloro-1H-indazole

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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 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 (Ų) 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 ↓

Analogs

34223952
34223952
39262116
39262116

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Popular Name: 7-Nitro-1H-indazole 7-Nitro-1H-indazole

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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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methylpiperidin-2-imine (6R)-6-methylpiperidin-2-imine

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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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-methylpiperidin-2-imine (6S)-6-methylpiperidin-2-imine

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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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methylpiperidin-2-imine (3R)-3-methylpiperidin-2-imine

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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 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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methylpiperidin-2-imine (3S)-3-methylpiperidin-2-imine

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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 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 (Ų) 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 ↓

Analogs

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Popular Name: 2-IMINOPIPERIDINE HYDROCHLORIDE 2-IMINOPIPERIDINE HYDROCHLORIDE

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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 (Ų) 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 ↓

Analogs

6268312
6268312
6268382
6268382
25968090
25968090

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Popular Name: 2-Pyridinamine, 3,4,5,6-tetrahydro-4,6-dimethyl- (9CI) 2-Pyridinamine, 3,4,5,6-tetrahyd…

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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 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 (Ų) 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 ↓

Analogs

6268382
6268382
25968090
25968090
6266252
6266252

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Pyridinamine, 3,4,5,6-tetrahydro-4,6-dimethyl- (9CI) 2-Pyridinamine, 3,4,5,6-tetrahyd…

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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 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 (Ų) 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 ↓

Analogs

25968090
25968090
6266252
6266252
6268312
6268312

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Pyridinamine, 3,4,5,6-tetrahydro-4,6-dimethyl- (9CI) 2-Pyridinamine, 3,4,5,6-tetrahyd…

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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 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 (Ų) 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 ↓

Analogs

6266252
6266252
6268312
6268312
6268382
6268382

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Pyridinamine, 3,4,5,6-tetrahydro-4,6-dimethyl- (9CI) 2-Pyridinamine, 3,4,5,6-tetrahyd…

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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 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 (Ų) 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-methylpiperidin-2-imine (5R)-5-methylpiperidin-2-imine

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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 4500 0.94 Binding ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 5100 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) 0.80 2.07 -29.2 3 2 1 40 113.184 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methylpiperidin-2-imine (5S)-5-methylpiperidin-2-imine

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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 4500 0.94 Binding ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 5100 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) 0.80 2.07 -29.17 3 2 1 40 113.184 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-2-nitro-phenyl)methyl]-N,1-dimethyl-piperidin-4-amine N-[(5-chloro-2-nitro-phenyl)meth…

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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 (Ų) 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 ↓
Mid Mid (pH 6-8) 2.73 8.03 -35.47 1 5 1 53 298.794 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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 ↓

Parameters Provided:

annotation.name = NOS1_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 'NOS1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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