UCSF

ZINC13831242

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 25 Yes

Popular Name: WAY 213613 WAY 213613

Find On: PubMed — Wikipedia — Google

CAS Number: 868359-05-1

Other Names:

MFCD09971111

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) 2.01 6.03 -34.53 4 6 0 106 415.19 6 ↓
Hi High (pH 8-9.5) 2.01 5.72 -46.01 3 6 -1 104 414.182 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EAA1-1-E Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
EAA2-1-E Excitatory Amino Acid Transporter 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.40 Binding ≤ 10μM
EAA3-1-E Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EAA1_RAT P24942 Excitatory Amino Acid Transporter 1, Rat 35 0.42 Binding ≤ 1μM
EAA2_HUMAN P43004 Excitatory Amino Acid Transporter 2, Human 130 0.39 Binding ≤ 1μM
EAA2_RAT P31596 Excitatory Amino Acid Transporter 2, Rat 35 0.42 Binding ≤ 1μM
EAA3_RAT P51907 Excitatory Amino Acid Transporter 3, Rat 35 0.42 Binding ≤ 1μM
EAA1_HUMAN P43003 Excitatory Amino Acid Transporter 1, Human 5000 0.30 Binding ≤ 10μM
EAA1_RAT P24942 Excitatory Amino Acid Transporter 1, Rat 35 0.42 Binding ≤ 10μM
EAA2_HUMAN P43004 Excitatory Amino Acid Transporter 2, Human 130 0.39 Binding ≤ 10μM
EAA2_RAT P31596 Excitatory Amino Acid Transporter 2, Rat 35 0.42 Binding ≤ 10μM
EAA3_RAT P51907 Excitatory Amino Acid Transporter 3, Rat 35 0.42 Binding ≤ 10μM
EAA3_HUMAN P43005 Excitatory Amino Acid Transporter 3, Human 3800 0.30 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.