UCSF

ZINC19943127

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 13th, 2008 13 Yes

Popular Name: 4-Bromohomoibotenic acid 4-Bromohomoibotenic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 71366-32-0 , 77006-30-5

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) -2.32 -0.57 -40.2 3 6 -1 112 250.028 3 ↓
Mid Mid (pH 6-8) -1.86 -2.1 -91.82 2 6 -2 115 249.02 3 ↓
Lo Low (pH 4.5-6) -2.32 -0.24 -33.53 4 6 0 114 251.036 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 170 0.73 Binding ≤ 10μM
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 340 0.70 Binding ≤ 10μM
GRIA2-4-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 250 0.71 Binding ≤ 10μM
GRIA2-4-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 340 0.70 Binding ≤ 10μM
GRIA3-4-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #4 Of 4), Eukaryotic Eukaryotes 340 0.70 Binding ≤ 10μM
GRIA3-4-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #4 Of 4), Eukaryotic Eukaryotes 600 0.67 Binding ≤ 10μM
GRIA4-4-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #4 Of 5), Eukaryotic Eukaryotes 340 0.70 Binding ≤ 10μM
GRIA4-4-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #4 Of 5), Eukaryotic Eukaryotes 600 0.67 Binding ≤ 10μM
GRIK1-1-E Glutamate Receptor Ionotropic Kainate 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.57 Binding ≤ 10μM
GRM1-2-E Metabotropic Glutamate Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 200 0.72 Binding ≤ 10μM
GRM1-2-E Metabotropic Glutamate Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.72 Binding ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM
GRM7-1-E Metabotropic Glutamate Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.72 Binding ≤ 10μM
GRM7-1-E Metabotropic Glutamate Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM
GRM8-2-E Metabotropic Glutamate Receptor 8 (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.72 Binding ≤ 10μM
GRM8-2-E Metabotropic Glutamate Receptor 8 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM
Q80T35-1-E Metabotropic Glutamate Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.72 Binding ≤ 10μM
Q80T35-1-E Metabotropic Glutamate Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM
Q80T43-1-E Metabotropic Glutamate Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.72 Binding ≤ 10μM
Q80T43-1-E Metabotropic Glutamate Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM
Q80T47-1-E Metabotropic Glutamate Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.72 Binding ≤ 10μM
Q80T47-1-E Metabotropic Glutamate Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 5400 0.57 Functional ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.67 Functional ≤ 10μM
GRIA4-2-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 600 0.67 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 200 0.72 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 220 0.72 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 650 0.67 Binding ≤ 1μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 170 0.73 Binding ≤ 1μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 340 0.70 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 250 0.71 Binding ≤ 1μM
GRIA2_MOUSE P23819 Glutamate Receptor Ionotropic, AMPA 2, Mouse 340 0.70 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 650 0.67 Binding ≤ 1μM
GRIA3_MOUSE Q9Z2W9 Glutamate Receptor Ionotropic, AMPA 3, Mouse 340 0.70 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 340 0.70 Binding ≤ 1μM
GRIA4_MOUSE Q9Z2W8 Glutamate Receptor Ionotropic, AMPA 4, Mouse 340 0.70 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 340 0.70 Binding ≤ 1μM
GRM1_MOUSE P97772 Metabotropic Glutamate Receptor 1, Mouse 220 0.72 Binding ≤ 1μM
Q80T43_MOUSE Q80T43 Metabotropic Glutamate Receptor 2, Mouse 220 0.72 Binding ≤ 1μM
GRM3_MOUSE Q9QYS2 Metabotropic Glutamate Receptor 3, Mouse 220 0.72 Binding ≤ 1μM
Q80T47_MOUSE Q80T47 Metabotropic Glutamate Receptor 5, Mouse 220 0.72 Binding ≤ 1μM
Q80T35_MOUSE Q80T35 Metabotropic Glutamate Receptor 6, Mouse 220 0.72 Binding ≤ 1μM
GRM7_MOUSE Q68ED2 Metabotropic Glutamate Receptor 7, Mouse 220 0.72 Binding ≤ 1μM
GRM8_MOUSE P47743 Metabotropic Glutamate Receptor 8, Mouse 220 0.72 Binding ≤ 1μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 4800 0.57 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 170 0.73 Binding ≤ 10μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 340 0.70 Binding ≤ 10μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 650 0.67 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 250 0.71 Binding ≤ 10μM
GRIA2_MOUSE P23819 Glutamate Receptor Ionotropic, AMPA 2, Mouse 340 0.70 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 650 0.67 Binding ≤ 10μM
GRIA3_MOUSE Q9Z2W9 Glutamate Receptor Ionotropic, AMPA 3, Mouse 340 0.70 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 340 0.70 Binding ≤ 10μM
GRIA4_MOUSE Q9Z2W8 Glutamate Receptor Ionotropic, AMPA 4, Mouse 340 0.70 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 340 0.70 Binding ≤ 10μM
GRM1_MOUSE P97772 Metabotropic Glutamate Receptor 1, Mouse 220 0.72 Binding ≤ 10μM
Q80T43_MOUSE Q80T43 Metabotropic Glutamate Receptor 2, Mouse 220 0.72 Binding ≤ 10μM
GRM3_MOUSE Q9QYS2 Metabotropic Glutamate Receptor 3, Mouse 220 0.72 Binding ≤ 10μM
Q80T47_MOUSE Q80T47 Metabotropic Glutamate Receptor 5, Mouse 220 0.72 Binding ≤ 10μM
Q80T35_MOUSE Q80T35 Metabotropic Glutamate Receptor 6, Mouse 220 0.72 Binding ≤ 10μM
GRM7_MOUSE Q68ED2 Metabotropic Glutamate Receptor 7, Mouse 220 0.72 Binding ≤ 10μM
GRM8_MOUSE P47743 Metabotropic Glutamate Receptor 8, Mouse 220 0.72 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 5400 0.57 Functional ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 5400 0.57 Functional ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 600 0.67 Functional ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 600 0.67 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 220 0.72 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
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (i) signalling events
G alpha (q) signalling events
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.