UCSF

ZINC13529814

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 17 Yes

Popular Name: (1S)-2-(4-chlorophenoxy)-1-phenyl-ethanamine (1S)-2-(4-chlorophenoxy)-1-pheny…

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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) 1.79 6.4 -46.03 3 2 1 37 248.733 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN1B-1-E Sodium Channel Beta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.41 Functional ≤ 10μM
SCN2B-1-E Sodium Channel Beta-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.41 Functional ≤ 10μM
SCN3B-1-E Sodium Channel Beta-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.41 Functional ≤ 10μM
SCN4A-1-E Sodium Channel Protein Type IV Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.41 Functional ≤ 10μM
SCN4B-1-E Sodium Channel Beta-4 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.41 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.41 Functional ≤ 10μM
SCN7A-1-E Sodium Channel Protein Type VII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN1B_HUMAN Q07699 Sodium Channel Beta-1 Subunit, Human 3000 0.45 Functional ≤ 10μM
SCN2B_HUMAN O60939 Sodium Channel Beta-2 Subunit, Human 3000 0.45 Functional ≤ 10μM
SCN3B_HUMAN Q9NY72 Sodium Channel Beta-3 Subunit, Human 3000 0.45 Functional ≤ 10μM
SCN4B_HUMAN Q8IWT1 Sodium Channel Beta-4 Subunit, Human 3000 0.45 Functional ≤ 10μM
SCN4A_HUMAN P35499 Sodium Channel Protein Type IV Alpha Subunit, Human 3000 0.45 Functional ≤ 10μM
SCN5A_HUMAN Q14524 Sodium Channel Protein Type V Alpha Subunit, Human 3000 0.45 Functional ≤ 10μM
SCN7A_HUMAN Q01118 Sodium Channel Protein Type VII Alpha Subunit, Human 3000 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins

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