| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 18 | No |
311-45-5; C06606; O,O-Diethyl-O-p-nitrophenylphosphoric acid; Paraoxon
O,O-Diethyl-O-p-nitrophenylphosphoric acid
| 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) | 1.97 | 7.8 | -11.4 | 0 | 7 | 0 | 91 | 275.197 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | Acetylcholinesterase inhibitor | IBScreen Bioactives |
| biological_use | Cholinergic, miotic, insecticide | IBScreen Bioactives |
| UniProt Database Links | MES2_ARATH; NTE1_YEAST; OPD_BREDI; OPD_SPHSA; PAFA2_HUMAN; PEPQ_ALTSX; PEPQ_ECOLI; PHP_ECOLI; PHP_SULSO; PLPL6_HUMAN; PLPL6_MOUSE; PLPL6_PONAB; PON1_HUMAN; SFGH_ARATH | ChEBI |
| mechanism | Parasympathomimetic | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Parasympathomimetic; Acetylcholinesterase inhibitor | ZereneX Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-5-E | Acetylcholinesterase (cluster #5 Of 12), Eukaryotic | Eukaryotes | 13 | 0.61 | Binding ≤ 10μM |
| CAH1-4-E | Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic | Eukaryotes | 338 | 0.50 | Binding ≤ 10μM |
| CAH13-7-E | Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic | Eukaryotes | 1021 | 0.47 | Binding ≤ 10μM |
| CAH2-5-E | Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic | Eukaryotes | 59 | 0.56 | Binding ≤ 10μM |
| CNR1-5-E | Cannabinoid CB1 Receptor (cluster #5 Of 5), Eukaryotic | Eukaryotes | 1200 | 0.46 | Binding ≤ 10μM |
| FAAH1-1-E | Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 5900 | 0.41 | Binding ≤ 10μM |
| MGLL-3-E | Monoglyceride Lipase (cluster #3 Of 7), Eukaryotic | Eukaryotes | 2300 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_MOUSE | P21836 | Acetylcholinesterase, Mouse | 13 | 0.61 | Binding ≤ 1μM |
| FAAH1_MOUSE | O08914 | Anandamide Amidohydrolase, Mouse | 540 | 0.49 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 338 | 0.50 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 59 | 0.56 | Binding ≤ 1μM |
| ACES_MOUSE | P21836 | Acetylcholinesterase, Mouse | 13 | 0.61 | Binding ≤ 10μM |
| FAAH1_MOUSE | O08914 | Anandamide Amidohydrolase, Mouse | 540 | 0.49 | Binding ≤ 10μM |
| CNR1_MOUSE | P47746 | Cannabinoid CB1 Receptor, Mouse | 1200 | 0.46 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 338 | 0.50 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 59 | 0.56 | Binding ≤ 10μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 1021 | 0.47 | Binding ≤ 10μM |
| MGLL_MOUSE | O35678 | Monoglyceride Lipase, Mouse | 1200 | 0.46 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Acyl chain remodeling of DAG and TAG | |
| Arachidonate production from DAG | |
| Class A/1 (Rhodopsin-like receptors) | |
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| G alpha (i) signalling events | |
| Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis | |
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Reversible hydration of carbon dioxide | |
| Synthesis of PC |
