| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 19 | Yes |
Popular Name: Vesamicol Vesamicol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 112709-59-8 , 112709-60-1 , 120447-62-3 , 22232-64-0
(+/-)-Vesamicol hydrochloride; AH 5183; CPD000057879; SAM001246972; vesamicol hydrochloride
(-)-Vesamicol; Cyclohexanol, 2-(4-phenyl-1-piperidinyl)-, 1R-trans-; LS-57231
(1R,2R)-2-(4-Phenyl-piperidin-1-yl)-cyclohexanol
| 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) | 3.57 | 7.72 | -33.08 | 2 | 2 | 1 | 25 | 260.401 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Skeletal muscle relaxant | ZereneX Building Blocks |
| mechanism | . | ZereneX Building Blocks |
| therap | acetylcholine transport blocker (vesicular) | MicroSource Spectrum |
| mechanism | Can be broadly categorized as a cholinergic physiological antagonist, because it reduces the apparent activity of cholinergic neurons, but does not act at the post-synaptic ACh receptor. | IBScreen Bioactives |
| mechanism | Causes a non-competitive and reversible block of the intracellular transporter responsible for carrying newly synthesised ACh into storage vesicles in the pre-synaptic nerve terminal. | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100353; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Therapy | Potent inhibitor of vesicular acetylcholine storage | SMDC MicroSource |
| mechanism | Potent non-competitive inhibitor of acetylcholine storage. | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100353; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| biological_use | Skeletal muscle relaxant | IBScreen Bioactives |
| mechanism | Sympatholytic-alpha. | IBScreen Bioactives |
| mechanism | This transport process is driven by a proton gradient between cell organelles and the cytoplasm. | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 34 | 0.55 | Binding ≤ 10μM |
| VACHT-1-E | Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.62 | Binding ≤ 10μM |
| VACHT-1-E | Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 34 | 0.55 | Binding ≤ 10μM |
| VACHT-1-E | Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 40 | 0.55 | Binding ≤ 10μM |
| Z100491-1-O | Sigma 2 Receptor (cluster #1 Of 2), Other | Other | 34 | 0.55 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100491 | Z100491 | Sigma 2 Receptor | 34 | 0.55 | Binding ≤ 1μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 34 | 0.55 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 26 | 0.56 | Binding ≤ 1μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 25.8 | 0.56 | Binding ≤ 1μM |
| VACHT_TORCA | P81721 | Vesicular Acetylcholine Transporter, Torca | 1 | 0.66 | Binding ≤ 1μM |
| VACHT_HUMAN | Q16572 | Vesicular Acetylcholine Transporter, Human | 2 | 0.64 | Binding ≤ 1μM |
| Z100491 | Z100491 | Sigma 2 Receptor | 34 | 0.55 | Binding ≤ 10μM |
| SGMR1_RAT | Q9R0C9 | Sigma Opioid Receptor, Rat | 34 | 0.55 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 26 | 0.56 | Binding ≤ 10μM |
| SGMR1_CAVPO | Q60492 | Sigma-1 Receptor, Guinea Pig | 25.8 | 0.56 | Binding ≤ 10μM |
| VACHT_HUMAN | Q16572 | Vesicular Acetylcholine Transporter, Human | 2 | 0.64 | Binding ≤ 10μM |
| VACHT_TORCA | P81721 | Vesicular Acetylcholine Transporter, Torca | 1 | 0.66 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine Neurotransmitter Release Cycle |
