UCSF

ZINC01529636

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 8 Yes

Popular Name: 3-Amino-1-propanesulfonic acid 3-Amino-1-propanesulfonic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3687-18-1 , 81028-90-2 , [3687-18-1]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -3.53 -3.56 -63.28 3 4 0 85 139.176 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 293 - 295 Enamine Building Blocks
MP 293...295 Enamine Building Blocks
Melting_Point 293? dec Alfa-Aesar
Melting_Point 293° dec Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% Fluorochem
Mp [°C] >270 Acros Organics
Therapy antibacterial SMDC MicroSource
therap antibacterial; GABA agonist MicroSource Spectrum
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABR1-3-E GABA-B Receptor 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
GABR2-3-E GABA-B Receptor 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
Z104301-8-O GABA-A Receptor; Anion Channel (cluster #8 Of 8), Other Other 300 1.14 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 300 1.14 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 300 1.14 Binding ≤ 10μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 2000 1.00 Binding ≤ 10μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 2000 1.00 Binding ≤ 10μM

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