UCSF

ZINC22778509

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 20th, 2008 27 Yes

Popular Name: 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone 2-[4-[(4-chlorophenyl)methyl]pip…

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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) 3.23 9.31 -49 1 5 1 37 386.903 4 ↓
Hi High (pH 8-9.5) 3.23 7.08 -11.83 0 5 0 36 385.895 4 ↓
Mid Mid (pH 6-8) 3.23 9.37 -47.72 1 5 1 37 386.903 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 429 0.33 Binding ≤ 10μM
DRD2-3-E Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic Eukaryotes 2610 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 429 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2610 0.29 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 429 0.33 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.