UCSF

ZINC04202508

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 9 Yes

Popular Name: 3-Pyrrolidineacetic acid HCl 3-Pyrrolidineacetic acid HCl

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CAS Numbers: 122442-02-8 , 80616-50-8 , 89203-64-5 , N/A

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) 0.12 2.03 -55.76 2 3 0 57 129.159 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABR1-2-E GABA-B Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 7800 0.79 Binding ≤ 10μM
GABR2-2-E GABA-B Receptor 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 7800 0.79 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 330 1.01 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 900 0.94 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 1540 0.90 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 900 0.94 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 900 0.94 Binding ≤ 10μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 7800 0.79 Binding ≤ 10μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 7800 0.79 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1540 0.90 Functional ≤ 10μM

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