UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44672051
44672051

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1,3-benzoxazol-2(3H)-one 5-methyl-1,3-benzoxazol-2(3H)-one

Find On: PubMed — Wikipedia — Google

Vendors

And 22 More

Activity (Go SEA)

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 9900 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) 1.60 2.67 -8.22 1 3 0 46 149.149 0 ↓

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: 1400W 1400W

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

And 59 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-5-E Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic Eukaryotes 1000 0.93 Binding ≤ 10μM
NOS2-8-E Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic Eukaryotes 1000 0.93 Binding ≤ 10μM
NOS3-6-E Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic Eukaryotes 1000 0.93 Binding ≤ 10μM

Physical Representations

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

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

33799539
33799539
44608728
44608728

Draw Identity 99% 90% 80% 70%

Popular Name: Curcumin Curcumin

Find On: PubMed — Wikipedia — Google

Vendors

And 53 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTSI-1-B CpG DNA Methylase (cluster #1 Of 2), Bacterial Bacteria 30 0.39 Binding ≤ 10μM
A4-1-E Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic Eukaryotes 800 0.32 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 2410 0.29 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 3480 0.28 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 6850 0.27 Binding ≤ 10μM
CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 5090 0.27 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 380 0.33 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4970 0.28 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9460 0.26 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 9940 0.26 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 9300 0.26 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 4050 0.28 Binding ≤ 10μM
DHB3-1-E Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
KPCE-5-E Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic Eukaryotes 8810 0.26 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 8000 0.26 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8500 0.26 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 6000 0.27 Binding ≤ 10μM
PGH1-6-E Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic Eukaryotes 8800 0.26 Binding ≤ 10μM
Q8HY88-1-E Potassium Channel Subfamily K Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.31 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4300 0.28 ADME/T ≤ 10μM
Z103192-1-O Trypanosoma Evansi (cluster #1 Of 2), Other Other 2000 0.30 Functional ≤ 10μM
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 4800 0.28 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 4210 0.28 Functional ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 10 0.41 Functional ≤ 10μM
Z50518-1-O Human Herpesvirus 4 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
Z50600-2-O Vaccinia Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 37 0.39 Functional ≤ 10μM
Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
Z50658-4-O Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other Other 37 0.39 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 6810 0.27 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5580 0.27 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 9700 0.26 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7700 0.27 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 8300 0.26 Functional ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 1210 0.31 Functional ≤ 10μM
Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 5000 0.27 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 8500 0.26 Functional ≤ 10μM
Z81186-1-O LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other Other 6500 0.27 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 7600 0.27 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other Other 9000 0.26 ADME/T ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 8700 0.26 ADME/T ≤ 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) 2.30 7.14 -22.28 2 6 0 93 368.385 8 ↓
Hi High (pH 8-9.5) 3.05 5.47 -58.07 2 6 -1 99 367.377 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cyclopentanecarboximidamide hydrochloride Cyclopentanecarboximidamide hydr…

Find On: PubMed — Wikipedia — Google

Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 4400 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) 1.19 1.87 -29.91 4 2 1 52 113.184 1 ↓

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

1532749
1532749

Draw Identity 99% 90% 80% 70%

Popular Name: L-Arginine L-Arginine

Find On: PubMed — Wikipedia — Google

Vendors

And 160 More

Activity (Go SEA)

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 7000 0.60 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 0.33 -74.97 8 6 1 131 175.212 6 ↓
Hi High (pH 8-9.5) 3.64 10.11 -7.64 0 2 0 20 328.209 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoroethylsulfanylformamidine 2-fluoroethylsulfanylformamidine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 140 1.37 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 1260 1.18 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) 0.21 0.71 -33.01 4 2 1 52 123.176 3 ↓
Hi High (pH 8-9.5) 0.21 0.73 -5.21 3 2 0 50 122.168 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003572 DNC003572

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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…

Find On: PubMed — Wikipedia — Google

Vendors

And 42 More

Activity (Go SEA)

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

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

42899740
42899740
42899743
42899743
42903028
42903028
42903031
42903031
42903034
42903034

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,5-dichlorophenoxy)-2-phenyl-ethanamine (2S)-2-(2,5-dichlorophenoxy)-2-p…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 1900 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) 3.66 7.07 -45.28 3 2 1 37 283.178 4 ↓

Analogs

42899740
42899740
42899743
42899743
42903028
42903028
42903031
42903031
42903034
42903034

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,5-dichlorophenoxy)-2-phenyl-ethanamine (2R)-2-(2,5-dichlorophenoxy)-2-p…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 1900 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) 3.66 7.1 -44.96 3 2 1 37 283.178 4 ↓

Analogs

34958033
34958033
36771802
36771802
36791903
36791903

Draw Identity 99% 90% 80% 70%

Popular Name: 2-BENZYLAMINO-4-METHYLPYRIDINE 2-BENZYLAMINO-4-METHYLPYRIDINE

Find On: PubMed — Wikipedia — Google

Vendors

And 13 More

Activity (Go SEA)

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 790 0.57 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) 2.69 -0.52 -28.03 2 2 1 26 199.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cyclopropanecarboximidamide hydrochloride Cyclopropanecarboximidamide hydr…

Find On: PubMed — Wikipedia — Google

Vendors

And 46 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 790 1.42 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) 0.27 0.78 -28.89 4 2 1 52 85.13 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cyclobutanecarboximidamide hydrochloride Cyclobutanecarboximidamide hydro…

Find On: PubMed — Wikipedia — Google

Vendors

And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 380 1.28 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) 0.45 1.3 -29.37 4 2 1 52 99.157 1 ↓

Analogs

4204116
4204116

Draw Identity 99% 90% 80% 70%

Popular Name: Tetrahydrofuran-2-carboximidamide Tetrahydrofuran-2-carboximidamide

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
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 8900 0.88 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) -0.22 -0.41 -30.48 4 3 1 61 115.156 1 ↓

Analogs

1444929
1444929

Draw Identity 99% 90% 80% 70%

Popular Name: Tetrahydrofuran-2-carboximidamide Tetrahydrofuran-2-carboximidamide

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
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 8900 0.88 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) -0.22 -0.42 -30.45 4 3 1 61 115.156 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-tetrahydrothiophene-2-carboxamidine (2R)-tetrahydrothiophene-2-carbo…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 5300 0.92 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) 0.32 1.62 -30.24 4 2 1 52 131.224 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-tetrahydrothiophene-2-carboxamidine (2S)-tetrahydrothiophene-2-carbo…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 5300 0.92 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) 0.32 1.63 -30.18 4 2 1 52 131.224 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pyrrolidine-2-carboximidamide pyrrolidine-2-carboximidamide

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 700 1.08 Binding ≤ 10μM
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 9400 0.88 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) -0.42 -1.51 -28.28 5 3 1 64 114.172 1 ↓
Mid Mid (pH 6-8) -0.42 -0.41 -103.4 6 3 2 68 115.18 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pyrrolidine-2-carboximidamide pyrrolidine-2-carboximidamide

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 630 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) -0.42 -1.78 -30.48 5 3 1 64 114.172 1 ↓
Mid Mid (pH 6-8) -0.42 -0.41 -103.66 6 3 2 68 115.18 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

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: DNC005029 DNC005029

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005032 DNC005032

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005033 DNC005033

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Aminopyridine 2-Aminopyridine

Find On: PubMed — Wikipedia — Google

Vendors

And 61 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-5-E Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic Eukaryotes 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

Draw Identity 99% 90% 80% 70%

Popular Name: Aminoguanidine Aminoguanidine

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
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

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

34223952
34223952
39262116
39262116

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

And 60 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-5-E Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic Eukaryotes 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: N-Omega-Hydroxy-L-Arginine N-Omega-Hydroxy-L-Arginine

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 5100 0.57 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) -3.57 -0.69 -75.76 8 7 1 138 191.211 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

Popular Name: 2-IMINOPIPERIDINE HYDROCHLORIDE 2-IMINOPIPERIDINE HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

Vendors

And 9 More

Activity (Go SEA)

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 ↓

Parameters Provided:

annotation.name = NOS2_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 'NOS2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=NOS2_HUMAN&filter.purchasability=purchasable

Embed Link to Results