UCSF

ZINC13795866

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 Yes

Popular Name: 1-[2-(3-methoxy-2-phenethyloxy-phenyl)ethyl]-4-(2-pyridyl)piperazine 1-[2-(3-methoxy-2-phenethyloxy-p…

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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) 4.46 11.39 -35.48 1 5 1 39 418.561 9 ↓
Hi High (pH 8-9.5) 4.46 11.11 -9.91 0 5 0 38 417.553 9 ↓
Mid Mid (pH 6-8) 4.46 13.49 -45.51 1 5 1 39 418.561 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 137 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 137 0.31 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 137 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

Rings

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

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