UCSF

ZINC13677424

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 20 Yes

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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) 1.34 5.27 -11.86 1 7 0 89 292.682 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 340 0.45 Binding ≤ 10μM
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 2600 0.39 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 2600 0.39 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 2600 0.39 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 2600 0.39 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 340 0.45 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 340 0.45 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 3000 0.39 Binding ≤ 10μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 2600 0.39 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 2600 0.39 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 2600 0.39 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 2600 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of AMPA receptors
Adenosine P1 receptors
CREB phosphorylation through the activation of CaMKII
EPHB-mediated forward signaling
G alpha (i) signalling events
Ras activation uopn Ca2+ infux through NMDA receptor
Trafficking of GluR2-containing AMPA receptors
Unblocking of NMDA receptor, glutamate binding and activation

Rings

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

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