UCSF

ZINC43011414

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2010 29 Yes

Popular Name: 1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2-methoxyethyl)-N-methyl-piperidin-4-amine 1-[1-[(4-fluorophenyl)methyl]ben…

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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) 4.08 14.45 -88.43 2 5 2 36 398.526 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 40 0.36 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4444 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 40 0.36 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 2.2 0.42 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 40 0.36 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 2.2 0.42 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 4444 0.26 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
G alpha (q) signalling events
Histamine receptors
Miscellaneous substrates
Voltage gated Potassium channels
Xenobiotics

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