UCSF

ZINC32628523

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2009 12 Yes

Popular Name: (2R,4R)-APDC (2R,4R)-APDC

Find On: PubMed — Wikipedia — Google

CAS Number: 169209-63-6

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) -4.82 -0.09 -57.41 4 6 -1 123 173.148 2 ↓
Hi High (pH 8-9.5) -4.82 -1.49 -97.56 3 6 -2 118 172.14 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM5-4-E Metabotropic Glutamate Receptor 5 (cluster #4 Of 5), Eukaryotic Eukaryotes 6490 0.61 Binding ≤ 10μM
GRM6-1-E Metabotropic Glutamate Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 6490 0.61 Binding ≤ 10μM
GRM7-1-E Metabotropic Glutamate Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 6490 0.61 Binding ≤ 10μM
GRM8-1-E Metabotropic Glutamate Receptor 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 6490 0.61 Binding ≤ 10μM
GRM2-1-E Metabotropic Glutamate Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 450 0.74 Functional ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 410 0.75 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 6490 0.61 Binding ≤ 10μM
GRM6_RAT P35349 Metabotropic Glutamate Receptor 6, Rat 6490 0.61 Binding ≤ 10μM
GRM7_RAT P35400 Metabotropic Glutamate Receptor 7, Rat 6490 0.61 Binding ≤ 10μM
GRM8_RAT P70579 Metabotropic Glutamate Receptor 8, Rat 6490 0.61 Binding ≤ 10μM
GRM2_HUMAN Q14416 Metabotropic Glutamate Receptor 2, Human 450 0.74 Functional ≤ 10μM
GRM2_RAT P31421 Metabotropic Glutamate Receptor 2, Rat 200 0.78 Functional ≤ 10μM
GRM3_HUMAN Q14832 Metabotropic Glutamate Receptor 3, Human 3000 0.64 Functional ≤ 10μM
GRM3_RAT P31422 Metabotropic Glutamate Receptor 3, Rat 1700 0.67 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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.