UCSF

ZINC26578840

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 27 Yes

Popular Name: (1S,2S,3R)-2-[(1S)-1-amino-2-hydroxy-2-oxo-ethyl]-3-[2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxy (1S,2S,3R)-2-[(1S)-1-amino-2-hyd…

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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) 1.17 8.85 -92.78 3 6 -1 117 366.393 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM2-1-E Metabotropic Glutamate Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 85 0.37 Binding ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.37 Binding ≤ 10μM
GRM2-2-E Metabotropic Glutamate Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 75 0.37 Functional ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM2_HUMAN Q14416 Metabotropic Glutamate Receptor 2, Human 200 0.35 Binding ≤ 1μM
GRM3_RAT P31422 Metabotropic Glutamate Receptor 3, Rat 75 0.37 Binding ≤ 1μM
GRM2_HUMAN Q14416 Metabotropic Glutamate Receptor 2, Human 200 0.35 Binding ≤ 10μM
GRM3_RAT P31422 Metabotropic Glutamate Receptor 3, Rat 75 0.37 Binding ≤ 10μM
GRM2_HUMAN Q14416 Metabotropic Glutamate Receptor 2, Human 75 0.37 Functional ≤ 10μM
GRM3_HUMAN Q14832 Metabotropic Glutamate Receptor 3, Human 200 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (i) signalling events

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

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