UCSF

ZINC29333991

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 12th, 2009 12 Yes

Popular Name: 2-[(2R,5R)-5-ethylmorpholin-2-yl]acetic 2-[(2R,5R)-5-ethylmorpholin-2-yl…

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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) 0.31 2.46 -68.74 2 4 0 66 173.212 3 ↓
Hi High (pH 8-9.5) 0.31 1.26 -48.68 1 4 -1 61 172.204 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 10000 0.58 Binding ≤ 10μM
GBRB2-2-E GABA Receptor Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 10000 0.58 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 10000 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 10000 0.58 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 10000 0.58 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 10000 0.58 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
GABA A receptor activation
Ligand-gated ion channel transport

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.