UCSF

ZINC20443359

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2008 34 No

Popular Name: 2-[4-(4-benzhydrylpiperazino)butyl]isoindoline-1,3-dione 2-[4-(4-benzhydrylpiperazino)but…

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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) 5.16 14.9 -43.2 1 5 1 47 454.594 8 ↓
Mid Mid (pH 6-8) 5.16 14.17 -38.47 1 5 1 47 454.594 8 ↓
Mid Mid (pH 6-8) 5.16 12.53 -9.87 0 5 0 46 453.586 8 ↓

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 47 0.30 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 598 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 598 0.26 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 47.3 0.30 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 598 0.26 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 47.3 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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

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