UCSF

ZINC13912557

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 29th, 2008 27 Yes

Popular Name: (1S,2S,3S)-2-[(1R)-1-amino-2-hydroxy-2-oxo-1-(9H-xanthen-9-ylmethyl)ethyl]-3-methyl-cyclopropane-1-c (1S,2S,3S)-2-[(1R)-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) 1.36 8.87 -56.6 3 6 -1 117 366.393 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.31 Functional ≤ 10μM
GRM8-1-E Metabotropic Glutamate Receptor 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 1230 0.31 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 71 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 71 0.37 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 71 0.37 Binding ≤ 10μM
GRM3_RAT P31422 Metabotropic Glutamate Receptor 3, Rat 1000 0.31 Functional ≤ 10μM
GRM8_HUMAN O00222 Metabotropic Glutamate Receptor 8, Human 1230 0.31 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% )