UCSF

ZINC00895342

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 7 Yes

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -3.67 -3.05 -33.75 4 4 0 88 105.093 2
Hi High (pH 8-9.5) -3.67 -3.44 -40.48 3 4 -1 86 104.085 2

Vendor Notes

Note Type Comments Provided By
MP 215-225° Oakwood Chemical
Melting_Point 218-220? dec. Alfa-Aesar
Melting_Point 218-220° dec. Alfa-Aesar
Mp [°C] 220 Acros Organics
MP 220 °C Indofine
MP 238 - 240 Enamine Building Blocks
MP 238...240 Enamine Building Blocks
Mp [°C] 240 Acros Organics
MP 240°(dec.) Oakwood Chemical
ALOGPS_SOLUBILITY 4.80e+02 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Fluorochem
Purity 99% APIChem
UniProt Database Links AAA1_HUMAN; AAA1_MOUSE; AAA1_RAT; CYCA_ECO57; CYCA_ECOLI; DAPDH_URETH; DSD1_SCHPO; DSD1_YEAST; DSDC_ECOLI; DSDX_ECOLI; DTA_ARTSP; DTHAD_DELSH; HPA3_YEAST; OCP3_CALMC; OXDA_CAVPO; OXDA_CRIGR; OXDA_HUMAN; OXDA_MACFA; OXDA_MOUSE; OXDA_PIG; OXDA_RABIT; OXDA_R ChEBI
Melting_Point ca 240? dec. Alfa-Aesar
Melting_Point ca 240° dec. Alfa-Aesar
Patent Database Links EP1422218; EP1586583; EP1649857; EP1657249; EP1844769; US2003064429; US2004034080; US2007213260; US2008027137; WO2005066135; WO2005066143; WO2007137224; WO2007137227 ChEBI
SOLUBILITY H2O: 0.1 g/mL, clear, colorless Indofine
Reactome Database Links REACT_14851 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Notes USP, pyrogen freeCell culture tested Apollo Scientific Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 670 1.23 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 300 1.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 670 1.23 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 200 1.34 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 670 1.23 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 200 1.34 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Amino acid transport across the plasma membrane

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% )

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