UCSF

ZINC53313066

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 21 Yes

Popular Name: 4-(1H-imidazol-4-ylmethyl)-1-(3-isopropylphenyl)piperidine 4-(1H-imidazol-4-ylmethyl)-1-(3-…

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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) 4.33 11.14 -36.55 2 3 1 33 284.427 4 ↓
Mid Mid (pH 6-8) 4.33 10.59 -6.99 1 3 0 32 283.419 4 ↓
Lo Low (pH 4.5-6) 4.33 11.79 -85.45 3 3 2 34 285.435 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1 0.60 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1 0.60 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.