UCSF

ZINC36184616

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 29 No

Popular Name: (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium (1S)-1-[(3,4-dimethoxyphenyl)met…

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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 9.99 -41.79 0 6 1 46 402.511 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNN1-1-E Small Conductance Calcium-activated Potassium Channel Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 730 0.30 Binding ≤ 10μM
KCNN2-1-E Small Conductance Calcium-activated Potassium Channel Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 730 0.30 Binding ≤ 10μM
KCNN3-1-E Small Conductance Calcium-activated Potassium Channel Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 730 0.30 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9000 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNN1_RAT P70606 Small Conductance Calcium-activated Potassium Channel Protein 1, Rat 730 0.30 Binding ≤ 1μM
KCNN2_RAT P70604 Small Conductance Calcium-activated Potassium Channel Protein 2, Rat 730 0.30 Binding ≤ 1μM
KCNN3_RAT P70605 Small Conductance Calcium-activated Potassium Channel Protein 3, Rat 730 0.30 Binding ≤ 1μM
KCNN1_RAT P70606 Small Conductance Calcium-activated Potassium Channel Protein 1, Rat 730 0.30 Binding ≤ 10μM
KCNN2_RAT P70604 Small Conductance Calcium-activated Potassium Channel Protein 2, Rat 730 0.30 Binding ≤ 10μM
KCNN3_RAT P70605 Small Conductance Calcium-activated Potassium Channel Protein 3, Rat 730 0.30 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 9000 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ca2+ activated K+ channels

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