UCSF

ZINC39058349

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2010 11 Yes

Popular Name: L-Aspartic acid, 3-methoxy-, (3S)- (9CI) L-Aspartic acid, 3-methoxy-, (3S…

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CAS Number: 316172-74-4

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) -3.82 -1.16 -34.7 4 6 0 114 163.129 4 ↓
Hi High (pH 8-9.5) -3.82 0.5 -102.2 2 6 -2 116 161.113 4 ↓
Mid Mid (pH 6-8) -3.82 -1.49 -44.51 3 6 -1 113 162.121 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EAA2-2-E Excitatory Amino Acid Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.73 Binding ≤ 10μM
EAA3-2-E Excitatory Amino Acid Transporter 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 8400 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EAA2_HUMAN P43004 Excitatory Amino Acid Transporter 2, Human 2000 0.73 Binding ≤ 10μM
EAA3_HUMAN P43005 Excitatory Amino Acid Transporter 3, Human 8400 0.65 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Astrocytic Glutamate-Glutamine Uptake And Metabolism
Glutamate Neurotransmitter Release Cycle
Transport of inorganic cations/anions and amino acids/oligopeptides

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

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