UCSF

ZINC34951255

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2009 31 Yes

Popular Name: N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL…

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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) 1.94 11.53 -22.83 1 9 0 94 420.473 6 ↓
Lo Low (pH 4.5-6) 1.94 12.03 -41.25 2 9 1 96 421.481 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.21e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 0.29 0.43 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 0.29 0.43 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% )