UCSF

ZINC23361031

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,5-dimethyl-1H-benzimidazole 2-[2-chloro-4-[3-(4-methyl-1,4-d…

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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) 5.47 12.09 -40.55 2 5 1 46 428 6 ↓
Hi High (pH 8-9.5) 5.47 9.57 -10.27 1 5 0 44 426.992 6 ↓
Mid Mid (pH 6-8) 5.47 12.08 -64.03 3 5 2 47 429.008 6 ↓
Lo Low (pH 4.5-6) 5.47 11.48 -71.45 3 5 2 47 429.008 6 ↓
Lo Low (pH 4.5-6) 5.47 13.89 -155.26 4 5 3 48 430.016 6 ↓

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 9 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 9 0.38 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 9 0.38 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% )

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