UCSF

ZINC23361029

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 31 Yes

Popular Name: 5-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole 5-tert-butyl-2-[3-methyl-4-[3-(4…

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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) 5.85 11.9 -41.63 2 5 1 46 421.609 7 ↓
Hi High (pH 8-9.5) 5.85 9.53 -9.24 1 5 0 44 420.601 7 ↓
Mid Mid (pH 6-8) 5.85 12.33 -68.78 3 5 2 47 422.617 7 ↓

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 26 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 26 0.34 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 26 0.34 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.