UCSF

ZINC03805040

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 9 No

Popular Name: L-687414 L-687414

Find On: PubMed — Wikipedia — Google

CAS Numbers: 130931-65-6 , 132619-43-3 , 1375064-65-5

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) -1.18 -3.93 -48.29 4 4 1 68 131.155 0 ↓
Hi High (pH 8-9.5) -1.18 -3.45 -68.24 3 4 0 71 130.147 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 650 0.96 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 2900 0.86 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 2700 0.87 Binding ≤ 10μM
Z50597-6-O Rattus Norvegicus (cluster #6 Of 12), Other Other 650 0.96 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 650 0.96 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 1400 0.91 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 1200 0.92 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 650 0.96 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1300 0.92 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CREB phosphorylation through the activation of CaMKII
EPHB-mediated forward signaling
Ras activation uopn Ca2+ infux through NMDA receptor
Unblocking of NMDA receptor, glutamate binding and activation

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