| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 10th, 2008 | 13 | No |
Popular Name: DNC005704 DNC005704
Find On: PubMed — Wikipedia — Google
CAS Numbers: 156719-39-0 , 156719-41-4 , 209589-59-3
S-methyl-L-Thiocitrulline (dihydrochloride)
S-methyl-L-Thiocitrulline (hydrochloride)
| 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 | ↓ |
| Hi High (pH 8-9.5) | -2.65 | 1.01 | -51.52 | 5 | 5 | 0 | 106 | 205.283 | 6 | ↓ |
| 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 |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 300 | 0.70 | Binding ≤ 1μM |
| NOS1_RAT | P29476 | Nitric-oxide Synthase, Brain, Rat | 60 | 0.78 | Binding ≤ 1μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 60 | 0.78 | Binding ≤ 1μM |
| NOS3_HUMAN | P29474 | Nitric-oxide Synthase, Endothelial, Human | 400 | 0.69 | Binding ≤ 1μM |
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 300 | 0.70 | Binding ≤ 10μM |
| NOS1_RAT | P29476 | Nitric-oxide Synthase, Brain, Rat | 60 | 0.78 | Binding ≤ 10μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 60 | 0.78 | Binding ≤ 10μM |
| NOS3_HUMAN | P29474 | Nitric-oxide Synthase, Endothelial, Human | 400 | 0.69 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| eNOS activation | |
| Nitric oxide stimulates guanylate cyclase | |
| NOSIP mediated eNOS trafficking | |
| NOSTRIN mediated eNOS trafficking | |
| Phagosomal maturation (early endosomal stage) | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| VEGFR2 mediated vascular permeability |
No pre-computed analogs available. Try a structural similarity search.