UCSF

ZINC66124030

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 31 Yes

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

Find On: PubMed — Wikipedia — Google

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) 3.63 10.46 -49.93 2 6 1 55 428.528 10 ↓
Mid Mid (pH 6-8) 3.63 8.22 -13.1 1 6 0 54 427.52 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 6 0.37 Binding ≤ 10μM
DRD2-9-E Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic Eukaryotes 55 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 55.3 0.33 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6.2 0.37 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 55.3 0.33 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6.2 0.37 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.