UCSF

ZINC03594459

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 32 Yes

Popular Name: (2,6-dimethylphenyl)-[4-methyl-4-(4-p-anisylpiperidin-1-ium-1-yl)piperidino]methanone (2,6-dimethylphenyl)-[4-methyl-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) 5.21 14.05 -46.55 1 4 1 34 435.632 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 155 0.30 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 26 0.33 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 26 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 155 0.30 Binding ≤ 1μM
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 155 0.30 Binding ≤ 1μM
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 155 0.30 Binding ≤ 10μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 155 0.30 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 26 0.33 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 26 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Beta defensins
Binding and entry of HIV virion
Chemokine receptors bind chemokines
G alpha (i) signalling events

Rings

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

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