UCSF

ZINC66166242

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 26 Yes

Popular Name: 3-[[1-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-2,4-dioxo-thieno[3,4-d]pyrimidin-3-yl]methyl]thiophene-2 3-[[1-[(2S)-2-amino-3-hydroxy-3-…

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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) -2.02 7 -92.56 3 9 -1 152 394.41 6 ↓
Hi High (pH 8-9.5) -2.02 6.69 -110.48 2 9 -2 150 393.402 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIK1-3-E Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 157 0.37 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 7450 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 157 0.37 Binding ≤ 1μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 157 0.37 Binding ≤ 10μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 7450 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Ca-permeable Kainate Receptor
Activation of Na-permeable Kainate Receptors

Rings

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

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