UCSF

ZINC19796052

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2008 15 No

Popular Name: H-Arg(NO2)-OH H-Arg(NO2)-OH

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2149-70-4 , 66036-77-9 , [2149-70-4]

Download: MOL2 SDF SMILES Flexibase

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 ↓
Mid Mid (pH 6-8) -3.63 1.52 -66.49 5 9 -1 166 218.193 7 ↓

Vendor Notes

Note Type Comments Provided By
MP 257 °C (dec.)(lit.) Indofine
Melting_Point 257? Alfa-Aesar
ALOGPS_SOLUBILITY 8.74e-01 g/l DrugBank-experimental
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific
Therapy Potent nitric oxide synthase inhibitor SMDC MicroSource

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 670 0.58 Binding ≤ 1μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 570 0.58 Binding ≤ 1μM
NOS1_MOUSE Q9Z0J4 Nitric-oxide Synthase, Brain, Mouse 500 0.59 Binding ≤ 1μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 600 0.58 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 15 0.73 Binding ≤ 1μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 30 0.70 Binding ≤ 1μM
NOS3_BOVIN P29473 Nitric-oxide Synthase, Endothelial, Bovin 720 0.57 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 670 0.58 Binding ≤ 10μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 10000 0.47 Binding ≤ 10μM
NOS1_MOUSE Q9Z0J4 Nitric-oxide Synthase, Brain, Mouse 500 0.59 Binding ≤ 10μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 4550 0.50 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 15 0.73 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 30 0.70 Binding ≤ 10μM
NOS3_BOVIN P29473 Nitric-oxide Synthase, Endothelial, Bovin 1200 0.55 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1100 0.56 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.