| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 17th, 2010 | 19 | Yes |
Popular Name: [(3aR,8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] [(3aR,8bS)-4,8b-dimethyl-1,2,3,3…
| 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) | 1.70 | 2.8 | -34.64 | 3 | 5 | 1 | 55 | 262.333 | 2 | ↓ |
| Hi High (pH 8-9.5) | 1.70 | 2.65 | -8.62 | 2 | 5 | 0 | 54 | 261.325 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-1-E | Acetylcholinesterase (cluster #1 Of 12), Eukaryotic | Eukaryotes | 23 | 0.56 | Binding ≤ 10μM |
| ACES-1-E | Acetylcholinesterase (cluster #1 Of 12), Eukaryotic | Eukaryotes | 56 | 0.53 | Binding ≤ 10μM |
| CHLE-1-E | Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 2 | 0.64 | Binding ≤ 10μM |
| CHLE-1-E | Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 35 | 0.55 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 21 | 0.57 | Binding ≤ 1μM |
| ACES_ELEEL | O42275 | Acetylcholinesterase, Eleel | 57 | 0.53 | Binding ≤ 1μM |
| CHLE_HUMAN | P06276 | Butyrylcholinesterase, Human | 3 | 0.63 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 21 | 0.57 | Binding ≤ 10μM |
| ACES_ELEEL | O42275 | Acetylcholinesterase, Eleel | 57 | 0.53 | Binding ≤ 10μM |
| CHLE_HUMAN | P06276 | Butyrylcholinesterase, Human | 3 | 0.63 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Synthesis of PC | |
| Synthesis, secretion, and deacylation of Ghrelin |
