UCSF

ZINC45364880

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 27 Yes

Popular Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methanone [(3S)-3-(dimethylamino)pyrrolidi…

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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) 2.30 11.45 -54.96 1 5 1 43 363.485 4 ↓
Lo Low (pH 4.5-6) 2.30 11.88 -88.37 2 5 2 44 364.493 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 17 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 17 0.40 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 17 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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