UCSF

ZINC23361013

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Substance Information

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

Popular Name: 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-benzo[e]benzimidazole 2-[2-chloro-4-[3-(4-methylpipera…

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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) 5.56 11.98 -44.59 2 5 1 46 435.979 6 ↓
Hi High (pH 8-9.5) 5.56 9.61 -12.04 1 5 0 44 434.971 6 ↓
Lo Low (pH 4.5-6) 5.56 11.98 -70.08 3 5 2 47 436.987 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 28 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 28 0.34 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 28 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.