UCSF

ZINC40972403

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 32 Yes

Popular Name: 5-fluoro-1-[4-[3-(1-piperidyl)propoxy]phenyl]-2-(2-pyridyl)benzimidazole 5-fluoro-1-[4-[3-(1-piperidyl)pr…

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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) 5.15 15.06 -46.44 1 5 1 44 431.535 7 ↓
Lo Low (pH 4.5-6) 5.15 15.49 -72.79 2 5 2 46 432.543 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 70 0.31 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 70 0.31 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1.2 0.39 Binding ≤ 1μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 1.8 0.38 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 70 0.31 Binding ≤ 10μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 1.8 0.38 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1.2 0.39 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.1 0.44 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors
Voltage gated Potassium channels

Rings

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

No pre-computed analogs available. Try a structural similarity search.