UCSF

ZINC22778559

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 20th, 2008 26 Yes

Popular Name: 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one 3-[2-[4-[(4-chlorophenyl)methyl]…

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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) 3.24 10.21 -47.98 1 5 1 43 372.876 5 ↓
Mid Mid (pH 6-8) 3.24 10.27 -51.61 1 5 1 43 372.876 5 ↓
Mid Mid (pH 6-8) 3.24 7.89 -10.38 0 5 0 42 371.868 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 73 0.38 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 1694 0.31 Binding ≤ 10μM
DRD2-9-E Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic Eukaryotes 8053 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 73 0.38 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 1694 0.31 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 8053 0.27 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 73 0.38 Binding ≤ 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.