UCSF

ZINC00901774

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 14 Yes

Popular Name: (S)-Willardiine (S)-Willardiine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 19772-76-0 , 21416-43-3

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) -4.25 -0.27 -47.38 4 7 0 123 199.166 3 ↓
Hi High (pH 8-9.5) -3.82 -3.19 -102.6 2 7 -2 124 197.15 3 ↓
Hi High (pH 8-9.5) -3.82 -2.83 -75.1 3 7 -1 126 198.158 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.17e+01 g/l DrugBank-experimental
Purity >98% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 386 0.64 Binding ≤ 10μM
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 1800 0.57 Binding ≤ 10μM
GRIA2-4-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 898 0.60 Binding ≤ 10μM
GRIA2-4-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 1800 0.57 Binding ≤ 10μM
GRIA3-4-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #4 Of 4), Eukaryotic Eukaryotes 1800 0.57 Binding ≤ 10μM
GRIA4-4-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #4 Of 5), Eukaryotic Eukaryotes 1800 0.57 Binding ≤ 10μM
GRIA4-4-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #4 Of 5), Eukaryotic Eukaryotes 8850 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 410 0.64 Binding ≤ 1μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 386 0.64 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 898 0.60 Binding ≤ 1μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 386 0.64 Binding ≤ 10μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 1800 0.57 Binding ≤ 10μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 410 0.64 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 898 0.60 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 1220 0.59 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 1800 0.57 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 8850 0.51 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 1800 0.57 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of AMPA receptors
Trafficking of AMPA receptors
Trafficking of GluR2-containing AMPA receptors
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.