UCSF

ZINC66151568

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 31 Yes

Popular Name: N-[(3S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzothiophene-2-carboxamide N-[(3S)-3-hydroxy-4-[4-(2-methox…

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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) 3.22 6.13 -13.75 2 6 0 65 439.581 8 ↓
Mid Mid (pH 6-8) 3.22 8.4 -47.78 3 6 1 66 440.589 8 ↓

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 6650 0.23 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 4.6 0.38 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 6650 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 4.6 0.38 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 39.1 0.33 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.