UCSF

ZINC66151562

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 32 No

Popular Name: N-[(3S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-benzofuran-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) 3.64 6.29 -11.04 2 7 0 78 549.409 8 ↓
Mid Mid (pH 6-8) 3.64 8.53 -44.34 3 7 1 79 550.417 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 3690 0.24 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.35 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1290 0.26 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 7.5 0.36 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 3690 0.24 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 7.5 0.36 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 1290 0.26 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 14.5 0.34 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.