UCSF

ZINC03874404

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 13 No

Popular Name: Tilarginine (INN) Tilarginine (INN)

Find On: PubMed — Wikipedia — Google

CAS Numbers: 137694-75-8 , 17035-90-4 , 53308-83-1

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) -3.39 -6.24 -77.63 7 6 1 119 189.239 6 ↓

Vendor Notes

Note Type Comments Provided By
Therapy NO synthesis 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 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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 1000 0.65 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 890 0.65 Binding ≤ 1μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 330 0.70 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 1000 0.65 Binding ≤ 10μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 8300 0.55 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 890 0.65 Binding ≤ 10μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 10000 0.54 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 330 0.70 Binding ≤ 10μM
NOS3_BOVIN P29473 Nitric-oxide Synthase, Endothelial, Bovin 5900 0.56 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% )