UCSF

ZINC28769997

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 27 No

Popular Name: (3aS,7aR)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (3aS,7aR)-2-[4-(4-pyrimidin-2-yl…

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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) 1.87 11.87 -42.65 1 7 1 71 372.493 6 ↓
Ref Reference (pH 7) 1.87 11.91 -43.05 1 7 1 71 372.493 6 ↓
Ref Reference (pH 7) 1.87 11.87 -42.59 1 7 1 71 372.493 6 ↓
Mid Mid (pH 6-8) 1.87 9.65 -10.98 0 7 0 70 371.485 6 ↓
Mid Mid (pH 6-8) 1.87 9.7 -11.89 0 7 0 70 371.485 6 ↓
Mid Mid (pH 6-8) 1.87 9.65 -11 0 7 0 70 371.485 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD2-16-E Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic Eukaryotes 374 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 374 0.33 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 374 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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