UCSF

ZINC66120272

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 30 Yes

Popular Name: N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzothiophene-2-carboxamide N-[(E)-4-[4-(2-methoxyphenyl)pip…

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) 4.48 9.31 -10.04 1 5 0 45 421.566 7 ↓
Mid Mid (pH 6-8) 4.48 11.55 -43.72 2 5 1 46 422.574 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 678 0.29 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 678 0.29 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.61 0.40 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 678 0.29 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.61 0.40 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.09 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (s) signalling events

Rings

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

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