UCSF

ZINC23361019

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 32 Yes

Popular Name: (3S)-1-[3-[4-(5-tert-butyl-1H-benzimidazol-2-yl)-2-chloro-phenoxy]propyl]-N,N-dimethyl-pyrrolidin-3- (3S)-1-[3-[4-(5-tert-butyl-1H-be…

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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) 6.34 12.1 -43.35 2 5 1 46 456.054 8 ↓
Hi High (pH 8-9.5) 6.34 9.72 -10.87 1 5 0 44 455.046 8 ↓
Mid Mid (pH 6-8) 6.34 12.53 -71.77 3 5 2 47 457.062 8 ↓
Lo Low (pH 4.5-6) 6.34 14.98 -159.43 4 5 3 48 458.07 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 250 0.29 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 250 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

Rings

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