UCSF

ZINC66124032

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 34 Yes

Popular Name: 4-[2-(2-fluoroethoxy)ethoxy]-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide 4-[2-(2-fluoroethoxy)ethoxy]-N-[…

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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) 3.52 10.7 -51.56 2 7 1 64 472.581 13 ↓
Mid Mid (pH 6-8) 3.52 8.47 -14.84 1 7 0 63 471.573 13 ↓

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 18 0.32 Binding ≤ 10μM
DRD2-9-E Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic Eukaryotes 59 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 59.2 0.30 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 18.2 0.32 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 59.2 0.30 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 18.2 0.32 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.