UCSF

ZINC02546079

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 12 Yes

Popular Name: (5,5-dimethyl-morpholin-2-yl)-acetic acid (5,5-dimethyl-morpholin-2-yl)-ac…

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CAS Number: 180863-28-9

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) 0.26 3.23 -60.76 2 4 0 66 173.212 2 ↓
Hi High (pH 8-9.5) 0.26 2.02 -47.01 1 4 -1 61 172.204 2 ↓

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 3000 0.64 Binding ≤ 10μM
GBRB2-2-E GABA Receptor Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 3000 0.64 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 3000 0.64 Binding ≤ 10μM
Z50512-2-O Cavia Porcellus (cluster #2 Of 7), Other Other 4600 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 1100 0.70 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 1100 0.70 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 1100 0.70 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 4600 0.62 Functional ≤ 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% )