UCSF

ZINC25720507

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 1st, 2009 11 Yes

Popular Name: ibotenic acid ibotenic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2552-55-8 , 60573-88-8 , [2552-55-8]

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) -3.16 -1.99 -41.18 3 6 -1 112 157.105 2 ↓
Hi High (pH 8-9.5) -2.70 -3.67 -101.23 2 6 -2 115 156.097 2 ↓
Lo Low (pH 4.5-6) -2.70 -4.09 -41.28 4 6 0 114 158.113 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 141 - 147 Acros Organics
MP 141-147 °C Indofine
Purity >98% Fluorochem
H phrase H301: Toxic if swallowed Acros Organics
H phrase H311: Toxic in contact with skin Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P311: Call a POISON CENTER or doctor/physician Acros Organics
R phrase R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R25: Toxic if swallowed. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water. Acros Organics
Hazard T: Toxic Acros Organics
Target Transcription factor p65(Q04206) Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIK1-1-E Glutamate Receptor Ionotropic Kainate 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2430 0.71 Binding ≤ 10μM
GRIK2-3-E Glutamate Receptor Ionotropic Kainate 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 3230 0.70 Binding ≤ 10μM
GRIK3-3-E Glutamate Receptor Ionotropic Kainate 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 1740 0.73 Binding ≤ 10μM
GRM1-2-E Metabotropic Glutamate Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.66 Binding ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
GRM5-2-E Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic Eukaryotes 8000 0.65 Binding ≤ 10μM
GRM1-3-E Metabotropic Glutamate Receptor 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 6000 0.66 Functional ≤ 10μM
GRM5-4-E Metabotropic Glutamate Receptor 5 (cluster #4 Of 5), Eukaryotic Eukaryotes 6000 0.66 Functional ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 10000 0.64 Binding ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 9600 0.64 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 10000 0.64 Binding ≤ 10μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 2430 0.71 Binding ≤ 10μM
GRIK2_RAT P42260 Glutamate Receptor Ionotropic Kainate 2, Rat 3230 0.70 Binding ≤ 10μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 1740 0.73 Binding ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 6000 0.66 Binding ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 6000 0.66 Binding ≤ 10μM
GRM3_RAT P31422 Metabotropic Glutamate Receptor 3, Rat 10000 0.64 Binding ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 10000 0.64 Binding ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 6000 0.66 Functional ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 6000 0.66 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 9600 0.64 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Ca-permeable Kainate Receptor
Activation of Na-permeable Kainate Receptors
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (i) signalling events
G alpha (q) signalling events

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

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