UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC012000 DNC012000

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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 9800 1.00 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 1500 1.16 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) -0.19 -2.41 -30.22 3 3 1 49 101.129 0 ↓
Hi High (pH 8-9.5) -0.06 -2.36 -29.99 3 3 1 47 101.129 0 ↓

Analogs

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Popular Name: DNC012000 DNC012000

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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 9800 1.00 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 1500 1.16 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) -0.19 -2.41 -30.23 3 3 1 49 101.129 0 ↓

Analogs

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Popular Name: 2-Oxazolamine, 4-ethyl-4,5-dihydro-5-methyl-, (4S,5S)- (9CI) 2-Oxazolamine, 4-ethyl-4,5-dihyd…

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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 2300 0.88 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 170 1.05 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) 0.71 -0.87 -29.42 3 3 1 49 129.183 1 ↓

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

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Popular Name: DNC011968 DNC011968

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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 1400 1.17 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 74 1.43 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) -0.16 -2.42 -30.46 3 3 1 49 101.129 0 ↓
Hi High (pH 8-9.5) -0.03 -2.39 -30.26 3 3 1 47 101.129 0 ↓

Analogs

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Popular Name: DNC011968 DNC011968

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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 1400 1.17 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 74 1.43 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) -0.16 -2.41 -30.54 3 3 1 49 101.129 0 ↓

Analogs

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Popular Name: DNC011977 DNC011977

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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 1800 1.01 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 280 1.15 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) 0.35 -1.62 -30.97 3 3 1 49 115.156 1 ↓

Analogs

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Popular Name: DNC011977 DNC011977

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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 1800 1.01 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 280 1.15 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) 0.35 -1.64 -30.95 3 3 1 49 115.156 1 ↓

Analogs

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Popular Name: DNC011976 DNC011976

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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
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 1600 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) 0.35 -1.59 -29.97 3 3 1 49 115.156 1 ↓
Hi High (pH 8-9.5) 0.48 -1.58 -29.46 3 3 1 47 115.156 1 ↓

Analogs

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Popular Name: DNC011976 DNC011976

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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
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 1600 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) 0.35 -1.59 -29.96 3 3 1 49 115.156 1 ↓
Hi High (pH 8-9.5) 0.48 -1.58 -29.47 3 3 1 47 115.156 1 ↓

Analogs

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Popular Name: 2-Oxazolamine, 5-ethyl-4,5-dihydro-4-methyl-, (4S,5S)- (9CI) 2-Oxazolamine, 5-ethyl-4,5-dihyd…

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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 1700 0.90 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 120 1.08 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 -0.95 -29.96 3 3 1 49 129.183 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

3804505
3804505

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Popular Name: LS-193186 LS-193186

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 2200 0.66 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.65 0.79 -74.48 6 5 1 105 174.224 6 ↓

Analogs

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Popular Name: N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]acetamide N-(3-chlorophenyl)-2-[4-[(Z)-(2,…

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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 8660 0.27 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 4160 0.29 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) 3.00 6.06 -15.4 2 6 0 88 388.832 5 ↓

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

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Popular Name: 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]pyridine 3-[5-(2,3-dihydro-1,4-benzodioxi…

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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 50 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) 2.16 1.57 -10.66 0 6 0 70 281.271 2 ↓

Analogs

32114761
32114761
32114763
32114763
32114765
32114765

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Popular Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,3,4-oxadiazole 2-(2,3-dihydro-1,4-benzodioxin-6…

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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 2350 0.38 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) 3.23 3.34 -10.54 0 5 0 57 280.283 2 ↓

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

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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 (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

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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

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 ↓

Analogs

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Popular Name: (R)-2-Amino-5-(3-nitroguanidino)pentanoic acid (R)-2-Amino-5-(3-nitroguanidino)…

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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 (Ų) 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 ↓
Hi High (pH 8-9.5) -3.63 1.62 -49.85 5 9 -1 162 218.193 7 ↓
Hi High (pH 8-9.5) -3.63 1.58 -51.54 5 9 -1 162 218.193 7 ↓

Analogs

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Popular Name: TILARGININE HYDROCHLORIDE TILARGININE HYDROCHLORIDE

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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 (Ų) 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 ↓

Analogs

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Popular Name: Tilarginine (INN) Tilarginine (INN)

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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 (Ų) 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 ↓

Analogs

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Popular Name: 2-Oxazolamine, 4-ethyl-4,5-dihydro-5-methyl-, (4S,5R)- (9CI) 2-Oxazolamine, 4-ethyl-4,5-dihyd…

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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 680 0.96 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 120 1.08 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) 0.71 -0.98 -29.46 3 3 1 49 129.183 1 ↓

Analogs

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Popular Name: (ethylsulfanyl)methanimidamide hydrobromide (ethylsulfanyl)methanimidamide h…

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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 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 (Ų) 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 ↓
Hi High (pH 8-9.5) 0.29 0.6 -3.56 3 2 0 50 104.178 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Oxazolamine, 5-ethyl-4,5-dihydro-4-methyl-, (4S,5R)- (9CI) 2-Oxazolamine, 5-ethyl-4,5-dihyd…

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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 850 0.94 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 160 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) 0.68 -0.99 -29.7 3 3 1 49 129.183 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ergosterol peroxide ergosterol peroxide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 6300 0.23 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) 6.71 10.58 -5.63 1 3 0 39 428.657 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromomethyl-4,5-dihydro-oxazol-2-ylamine 5-Bromomethyl-4,5-dihydro-oxazol…

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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
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), 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) 0.20 -1.67 -34.77 3 3 1 49 180.025 1 ↓
Hi High (pH 8-9.5) 0.33 -2.21 -11.94 2 3 0 45 179.017 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromomethyl-4,5-dihydro-oxazol-2-ylamine 5-Bromomethyl-4,5-dihydro-oxazol…

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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
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), 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) 0.20 -1.66 -34.77 3 3 1 49 180.025 1 ↓
Hi High (pH 8-9.5) 0.33 -2.2 -11.93 2 3 0 45 179.017 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009024 DNC009024

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-3-E Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic Eukaryotes 450 0.74 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) 2.11 4.97 -31.56 3 2 1 38 163.244 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-phenylpropyl]acetamidine N-[(1S)-1-phenylpropyl]acetamidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-3-E Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic Eukaryotes 250 0.71 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) 1.71 5.52 -31.31 3 2 1 38 177.271 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-phenylpropyl]acetamidine N-[(1R)-1-phenylpropyl]acetamidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-3-E Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic Eukaryotes 250 0.71 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) 1.71 5.53 -31.3 3 2 1 38 177.271 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Bromo-1H-indazole-7-carbonitrile 3-Bromo-1H-indazole-7-carbonitrile

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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 2500 0.65 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 5700 0.61 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 4.07 -7.38 1 3 0 52 222.045 0 ↓
Ref Reference (pH 7) 2.27 4.12 -9.93 1 3 0 52 222.045 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009023 DNC009023

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-3-E Nitric Oxide Synthase, Inducible (cluster #3 Of 9), 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 4.13 -31.55 3 2 1 38 149.217 3 ↓

Analogs

39246631
39246631

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-7-nitro-1H-indazole 3-bromo-7-nitro-1H-indazole

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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 1800 0.62 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 290 0.70 Binding ≤ 10μM
NOS3-2-E Nitric Oxide Synthase, Endothelial (cluster #2 Of 7), Eukaryotic Eukaryotes 2000 0.61 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 4.41 -8.35 1 5 0 75 242.032 1 ↓
Hi High (pH 8-9.5) 2.47 4.28 -39.17 0 5 -1 73 241.024 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-Azepin-7-amine, 6-ethyl-3,4,5,6-tetrahydro- (9CI) 2H-Azepin-7-amine, 6-ethyl-3,4,5…

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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 2400 0.79 Binding ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 1600 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) 1.80 2.75 -28.71 3 2 1 40 141.238 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2H-Azepin-7-amine, 6-ethyl-3,4,5,6-tetrahydro- (9CI) 2H-Azepin-7-amine, 6-ethyl-3,4,5…

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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 2400 0.79 Binding ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 1600 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) 1.80 2.75 -28.69 3 2 1 40 141.238 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-oxazolidin-2-imine 1,3-oxazolidin-2-imine

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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 7900 1.19 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 -3.05 -28.65 3 3 1 49 87.102 0 ↓
Ref Reference (pH 7) -0.39 -3.22 -28.88 3 3 1 47 87.102 0 ↓
Hi High (pH 8-9.5) -0.39 -3.72 -9.98 2 3 0 45 86.094 0 ↓

Analogs

26377093
26377093

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Pyridinamine, 5,6-dihydro-4-methyl-6-(2-propenyl)- (9CI) 2-Pyridinamine, 5,6-dihydro-4-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 50 0.93 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 360 0.82 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) 1.75 3.98 -26.41 3 2 1 40 151.233 2 ↓

Analogs

13476792
13476792

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Pyridinamine, 5,6-dihydro-4-methyl-6-(2-propenyl)- (9CI) 2-Pyridinamine, 5,6-dihydro-4-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 50 0.93 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 360 0.82 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) 1.75 3.94 -26.42 3 2 1 40 151.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003877 DNC003877

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 200 1.17 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 230 1.16 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) 0.85 1.92 -28.02 3 2 1 40 111.168 0 ↓

Analogs

4475245
4475245

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-amino-5-carboxypentyl)-acetamidine N-(5-amino-5-carboxypentyl)-acet…

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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 6000 0.56 Binding ≤ 10μM
NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 5000 0.57 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 7900 0.55 Binding ≤ 10μM
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 3), Eukaryotic Eukaryotes 1600 0.62 Functional ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 3), Eukaryotic Eukaryotes 130 0.74 Functional ≤ 10μM
NOS3-1-E Nitric-oxide Synthase, Endothelial (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.61 Functional ≤ 10μM
Z80120-5-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 2800 0.60 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.15 1.54 -74.91 6 5 1 105 188.251 7 ↓

Analogs

19594743
19594743

Draw Identity 99% 90% 80% 70%

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

33817837
33817837
34450393
34450393
34979483
34979483
37059646
37059646
37059651
37059651

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011569 DNC011569

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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 2500 0.49 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 9000 0.44 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 4.58 -50.27 4 5 1 85 224.284 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-Thiocitrulline L-Thiocitrulline

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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 0.84 Binding ≤ 10μM
NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 3600 0.64 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.89 0.4 -54.94 6 5 0 106 191.256 6 ↓

Analogs

4917704
4917704
16407043
16407043

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-Fluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one 1-(4-Fluorophenyl)-3-(3,4,5-trim…

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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 3), Eukaryotic Eukaryotes 30 0.46 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 1600 0.35 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) 3.61 8.45 -12.07 0 4 0 45 316.328 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-difluorophenyl)-3-(2,4,5-trimethoxyphenyl)-prop-2-en-1-one 1-(2,4-difluorophenyl)-3-(2,4,5-…

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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 3), Eukaryotic Eukaryotes 640 0.36 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) 3.52 4.13 -15.33 0 4 0 44 334.318 6 ↓

Parameters Provided:

annotation.name = NOS2_MOUSE
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 'NOS2\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=NOS2_MOUSE&filter.purchasability=purchasable

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