UCSF

ZINC13776734

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Substance Information

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

Popular Name: (5S)-5-methylpiperidin-2-imine (5S)-5-methylpiperidin-2-imine

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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 2.07 -29.17 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 4500 0.94 Binding ≤ 10μM
NOS2-1-E Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic Eukaryotes 5100 0.93 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 5100 0.93 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 4500 0.94 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nitric oxide stimulates guanylate cyclase
Phagosomal maturation (early endosomal stage)

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

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