UCSF

ZINC03594466

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: [4-[4-[(S)-(4-bromophenyl)-hydroxy-methyl]piperidin-1-ium-1-yl]-4-methyl-piperidino]-(2,6-dimethylph [4-[4-[(S)-(4-bromophenyl)-hydro…

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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) 4.97 12.43 -48.54 2 4 1 45 500.501 4 ↓

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 190 0.29 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 76 0.31 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 76 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 190 0.29 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 190 0.29 Binding ≤ 1μM
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 190 0.29 Binding ≤ 10μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 190 0.29 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 76 0.31 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 76 0.31 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.