UCSF

ZINC66073944

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 44 No

Popular Name: [1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]triazol-4-yl]methoxy-propyl-BLAH [1-[3-[4-(2-methoxyphenyl)pipera…

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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) 6.19 18.44 -91.73 2 8 2 61 594.804 11 ↓
Hi High (pH 8-9.5) 6.19 14.02 -13.47 0 8 0 59 592.788 11 ↓
Mid Mid (pH 6-8) 6.19 16.24 -48.51 1 8 1 60 593.796 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.24 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 1203 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 21 0.24 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1203 0.19 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 21 0.24 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.