UCSF

ZINC13776732

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 8 Yes

Popular Name: (3S)-3-methylpiperidin-2-imine (3S)-3-methylpiperidin-2-imine

Find On: PubMed — Wikipedia — Google

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) 0.80 2.1 -28.22 3 2 1 40 113.184 0 ↓

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 700 1.08 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 6000 0.91 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 700 1.08 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 3000 0.97 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% )

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