UCSF

ZINC02530708

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 15 Yes

Popular Name: (S)-(-)-5-fluorowillardiine (S)-(-)-5-fluorowillardiine

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CAS Number: 140187-23-1

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) -3.87 -0.19 -45.44 4 7 0 123 217.156 3 ↓
Mid Mid (pH 6-8) -3.41 -2.93 -72.07 3 7 -1 126 216.148 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.83e+00 g/l DrugBank-experimental

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 15 0.73 Binding ≤ 10μM
GRIA2-4-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 25 0.71 Binding ≤ 10μM
GRIA3-4-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #4 Of 4), Eukaryotic Eukaryotes 70 0.67 Binding ≤ 10μM
GRIA4-4-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #4 Of 5), Eukaryotic Eukaryotes 305 0.61 Binding ≤ 10μM
GRIK1-3-E Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1380 0.55 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 1820 0.54 Binding ≤ 10μM
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 382 0.60 Functional ≤ 10μM
GRIA2-2-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 463 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 14.7 0.73 Binding ≤ 1μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 2.9 0.80 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 25.1 0.71 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 4 0.78 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 70 0.67 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 305 0.61 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 123 0.64 Binding ≤ 1μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 1380 0.55 Binding ≤ 10μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 1820 0.54 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 14.7 0.73 Binding ≤ 10μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 2.9 0.80 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 25.1 0.71 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 4 0.78 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 70 0.67 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 305 0.61 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 123 0.64 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 380 0.60 Functional ≤ 10μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 380 0.60 Functional ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 460 0.59 Functional ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 463 0.59 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of AMPA receptors
Activation of Ca-permeable Kainate Receptor
Activation of Na-permeable Kainate 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.