UCSF

ZINC34866049

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2009 28 Yes

Popular Name: (S)-3,5-Dichloro-N-((1-((2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl)-4-fluoropiperidin-4-yl)methyl)benzamide (S)-3,5-Dichloro-N-((1-((2,2-dim…

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CAS Numbers: 1072018-68-8 , [1072018-68-8]

Other Names:

MFCD14636429

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) 4.77 10.66 -49.4 2 4 1 43 432.387 5 ↓
Hi High (pH 8-9.5) 4.77 8.66 -6.88 1 4 0 42 431.379 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3790 0.27 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.28 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 8410 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1I_HUMAN Q9P0X4 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human 82 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 3790 0.27 Binding ≤ 10μM
CAC1I_HUMAN Q9P0X4 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human 82 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2900 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
NCAM1 interactions
Voltage gated Potassium channels

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