UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005704 DNC005704

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008737 DNC008737

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

4556609
4556609

Draw Identity 99% 90% 80% 70%

Popular Name: L-nio L-nio

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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

19594743
19594743

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

And 41 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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: L-NMMA L-NMMA

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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: DNC005009 DNC005009

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005009 DNC005009

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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: H-Arg(NO2)-OH H-Arg(NO2)-OH

Find On: PubMed — Wikipedia — Google

Vendors

And 25 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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: (R)-2-Amino-5-(3-nitroguanidino)pentanoic acid (R)-2-Amino-5-(3-nitroguanidino)…

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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

Draw Identity 99% 90% 80% 70%

Popular Name: TILARGININE HYDROCHLORIDE TILARGININE HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 10000 0.54 Binding ≤ 10μM
NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 340 0.70 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 540 0.67 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (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

Draw Identity 99% 90% 80% 70%

Popular Name: Tilarginine (INN) Tilarginine (INN)

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 10000 0.54 Binding ≤ 10μM
NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 340 0.70 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 540 0.67 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (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

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-[[amino(iminio)methyl]amino]-2-(methylammonio)valerate (2S)-5-[[amino(iminio)methyl]ami…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 4300 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) -2.72 1.31 -76.1 7 6 1 120 189.239 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003578 DNC003578

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 500 0.59 Binding ≤ 10μM
NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 7600 0.48 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 500 0.59 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.63 2.42 -84.81 7 9 1 168 220.209 7 ↓
Hi High (pH 8-9.5) -3.63 2.1 -57.3 6 9 0 167 219.201 7 ↓

Analogs

4475245
4475245

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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

Draw Identity 99% 90% 80% 70%

Popular Name: L-Thiocitrulline L-Thiocitrulline

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 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 ↓

Parameters Provided:

target.name = NOS1-2-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 'NOS1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NOS1-2-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results