UCSF

ZINC36144428

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 37 No

Popular Name: N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl N-[(7S)-1,2-dimethoxy-10-methyls…

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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) 0.27 -0.23 -25.11 5 10 0 147 532.615 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-1-E Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA2-1-E Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
GLRA3-1-E Glycine Receptor Alpha-3 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLRA1_RAT P07727 Glycine Receptor Alpha-1 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA2_RAT P22771 Glycine Receptor Alpha-2 Chain, Rat 8600 0.19 Binding ≤ 10μM
GLRA3_RAT P24524 Glycine Receptor Alpha-3 Chain, Rat 8600 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ligand-gated ion channel transport

Rings

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