UCSF

ZINC19075790

Annotations

Vendors

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) 0.57 2.09 -4.82 2 2 0 39 108.144 0

Vendor Notes

Note Type Comments Provided By
BP [°C] 208 - 209 Acros Organics
Boiling_Point 208-209? Alfa-Aesar
Boiling_Point 208-209° Alfa-Aesar
BP 209 TCI
Mp [°C] 40 - 45 Acros Organics
Melting_Point 41-45? Alfa-Aesar
Melting_Point 41-45° Alfa-Aesar
MP 41.5-45.5° Oakwood Chemical
MP 43 TCI
Purity 98% Fluorochem
Purity 99% APIChem
H phrase H311: Toxic in contact with skin Acros Organics
H phrase H311: Toxic in contact with skin; H315: Causes skin irritation; H319: Causes serious eye irritation; H301: Toxic if swallowed; H335: May cause respiratory irritation Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: G Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed. Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S28A: After contact with skin, wash immediately with plenty of water.; S37/39: Wear suitable gloves and eye/face protection.; S45: In case of accident or i Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

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 2000 1.00 Binding ≤ 10μM
NOS3-6-E Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic Eukaryotes 820 1.07 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 820 1.07 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 2000 1.00 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 820 1.07 Binding ≤ 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% )