UCSF

ZINC66150790

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Substance Information

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

Popular Name: N-[(3S)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-hydroxy-butyl]benzofuran-2-carboxamide N-[(3S)-4-[4-(2,3-dichlorophenyl…

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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) 3.83 6.98 -11.59 2 6 0 69 462.377 7 ↓
Mid Mid (pH 6-8) 3.83 9.2 -46.16 3 6 1 70 463.385 7 ↓

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
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6.11 0.37 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6.11 0.37 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 13.7 0.36 Functional ≤ 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.