UCSF

ZINC23361022

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Substance Information

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

Popular Name: 5-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole 5-tert-butyl-2-[3-chloro-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) 6.35 12.87 -40.41 2 5 1 46 456.054 7 ↓
Hi High (pH 8-9.5) 6.35 10.35 -10.94 1 5 0 44 455.046 7 ↓
Mid Mid (pH 6-8) 6.35 13.3 -69.29 3 5 2 47 457.062 7 ↓
Lo Low (pH 4.5-6) 6.35 12.71 -77.9 3 5 2 47 457.062 7 ↓
Lo Low (pH 4.5-6) 6.35 15.11 -160.55 4 5 3 48 458.07 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 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 26 0.33 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 26 0.33 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% )