UCSF

ZINC72107665

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2012 27 Yes

Popular Name: N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide N-[3-[[6-(3,4-dihydro-1H-isoquin…

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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) 3.16 11.28 -13.75 2 6 0 70 359.433 4 ↓
Mid Mid (pH 6-8) 3.16 10.85 -34.08 3 6 1 71 360.441 4 ↓
Mid Mid (pH 6-8) 3.16 11.62 -38.68 3 6 1 71 360.441 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN9A_HUMAN Q15858 Sodium Channel Protein Type IX Alpha Subunit, Human 2500 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins

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

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