UCSF

ZINC19899639

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 13th, 2008 29 Yes

Popular Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[(2R)-2-methylindolin-1-yl]ethanone 2-[4-(1,3-benzodioxol-5-ylmethyl…

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) 2.89 9.22 -45.41 1 6 1 46 394.495 4 ↓
Hi High (pH 8-9.5) 2.89 6.84 -11.36 0 6 0 45 393.487 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3000 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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