UCSF

ZINC29043234

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 33 Yes

Popular Name: (1S)-1-[3-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-6,7-dimethoxy-2-methy (1S)-1-[3-[(1S)-6,7-dimethoxy-2-…

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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) 3.81 13.16 -104.58 2 6 2 46 456.627 8 ↓
Hi High (pH 8-9.5) 3.81 9.46 -11.25 0 6 0 43 454.611 8 ↓
Mid Mid (pH 6-8) 3.81 11.37 -44.45 1 6 1 45 455.619 8 ↓

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 3800 0.23 Binding ≤ 10μM
KCNN2-1-E Small Conductance Calcium-activated Potassium Channel Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.24 Binding ≤ 10μM
KCNN3-1-E Small Conductance Calcium-activated Potassium Channel Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNN1_HUMAN Q92952 Small Conductance Calcium-activated Potassium Channel Protein 1, Human 3800 0.23 Binding ≤ 10μM
KCNN2_HUMAN Q9H2S1 Small Conductance Calcium-activated Potassium Channel Protein 2, Human 2600 0.24 Binding ≤ 10μM
KCNN3_HUMAN Q9UGI6 Small Conductance Calcium-activated Potassium Channel Protein 3, Human 3000 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ca2+ activated K+ channels

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