UCSF

ZINC13529809

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 18 Yes

Popular Name: 2-(2-amino-2-phenylethoxy)-1,3-dimethylbenzene 2-(2-amino-2-phenylethoxy)-1,3-d…

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CAS Number: 639011-03-3

Other Names:

MFCD09731599

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) 1.91 7.42 -43.98 3 2 1 37 242.342 4 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 9000 0.39 Functional ≤ 10μM
SCN2B-1-E Sodium Channel Beta-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.39 Functional ≤ 10μM
SCN3B-1-E Sodium Channel Beta-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.39 Functional ≤ 10μM
SCN4A-1-E Sodium Channel Protein Type IV Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.39 Functional ≤ 10μM
SCN4B-1-E Sodium Channel Beta-4 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.39 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.39 Functional ≤ 10μM
SCN7A-1-E Sodium Channel Protein Type VII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.39 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 0.43 Functional ≤ 10μM
SCN2B_HUMAN O60939 Sodium Channel Beta-2 Subunit, Human 3000 0.43 Functional ≤ 10μM
SCN3B_HUMAN Q9NY72 Sodium Channel Beta-3 Subunit, Human 3000 0.43 Functional ≤ 10μM
SCN4B_HUMAN Q8IWT1 Sodium Channel Beta-4 Subunit, Human 3000 0.43 Functional ≤ 10μM
SCN4A_HUMAN P35499 Sodium Channel Protein Type IV Alpha Subunit, Human 3000 0.43 Functional ≤ 10μM
SCN5A_HUMAN Q14524 Sodium Channel Protein Type V Alpha Subunit, Human 3000 0.43 Functional ≤ 10μM
SCN7A_HUMAN Q01118 Sodium Channel Protein Type VII Alpha Subunit, Human 3000 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins

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