UCSF

ZINC03818809

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 25 Yes

Popular Name: (R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile (R)-4-(2-(2-(2-Methylpyrrolidin-…

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CAS Numbers: 460746-46-7 , 460748-71-4 , [460746-46-7]

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) 4.97 3.81 -42.32 1 3 1 41 331.439 4 ↓

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 0.50 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1600 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 400 0.36 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.45 0.52 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 6.5 0.46 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1600 0.32 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.45 0.52 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 6.5 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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