UCSF

ZINC19737048

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2008 8 No

Popular Name: 3-Aminopropylphosphonic acid 3-Aminopropylphosphonic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13136-33-5 , 13138-33-5 , [13138-33-5]

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) -1.87 -2.45 -50.53 4 4 0 88 139.091 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 290 - 294 Acros Organics
MP 294°(dec.) Oakwood Chemical
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6810 0.90 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 6810 0.90 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
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% )