UCSF

ZINC40872340

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 31 Yes

Popular Name: 4-imidazol-1-yl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide 4-imidazol-1-yl-N-[3-[4-(2-metho…

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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) 2.36 11.79 -53.31 2 7 1 64 420.537 8 ↓
Mid Mid (pH 6-8) 2.36 12.3 -90.81 3 7 2 65 421.545 8 ↓
Mid Mid (pH 6-8) 2.36 9.57 -14.92 1 7 0 63 419.529 8 ↓

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 95 0.32 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 121 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 121 0.31 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 95.3 0.32 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 121 0.31 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 95.3 0.32 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.