UCSF

ZINC66074421

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 42 No

Popular Name: propyl-[[1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]triazol-4-yl]methoxy]BLAH propyl-[[1-[3-(4-pyrimidin-2-ylp…

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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) 4.90 18.87 -95.82 2 9 2 78 566.754 10 ↓
Hi High (pH 8-9.5) 4.90 14.46 -15.94 0 9 0 75 564.738 10 ↓
Mid Mid (pH 6-8) 4.90 16.66 -50.05 1 9 1 77 565.746 10 ↓

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 539 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 539 0.21 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 539 0.21 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.