UCSF

ZINC13798062

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 20 Yes

Popular Name: (2S)-2-[(benzylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol (2S)-2-[(benzylamino)methyl]-3,4…

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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) 2.33 3.61 -46.76 4 4 1 58 271.34 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD2-3-E Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic Eukaryotes 7 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 130 0.48 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 130 0.48 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.