UCSF

ZINC36151887

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 21 Yes

Popular Name: (4-tert-butyl-1-piperidyl)-(4-isopropylpiperazin-1-yl)methanone (4-tert-butyl-1-piperidyl)-(4-is…

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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) 3.28 9 -41.67 1 4 1 28 296.479 2 ↓
Mid Mid (pH 6-8) 3.28 6.83 -8.05 0 4 0 27 295.471 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-3-E Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 47 0.49 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 47 0.49 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 47 0.49 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 7000 0.34 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
G alpha (i) signalling events
Histamine receptors
Miscellaneous substrates
Xenobiotics

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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