UCSF

ZINC40835971

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 13 Yes

Popular Name: N-[(1S)-1-phenylpropyl]acetamidine N-[(1S)-1-phenylpropyl]acetamidine

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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) 1.71 5.52 -31.31 3 2 1 38 177.271 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-3-E Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic Eukaryotes 250 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 250 0.71 Binding ≤ 1μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 250 0.71 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 250 0.71 Binding ≤ 10μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 250 0.71 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.