| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 12th, 2006 | 11 | Yes |
Popular Name: 3-(Aminomethyl)-5-methylhexanoic acid 3-(Aminomethyl)-5-methylhexanoic…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 128013-69-4 , 128013-69-4 (130912-52-6) , 130912-52-6 , 148553-50-8 , 148553-51-9
(3R)-3-(Aminomethyl)-5-methylhexanoic acid
(3S)-3-(aminomethyl)-5-methylhexanoic acid, (pregabalin)
3-(Aminomethyl)-5-methyl hexanoic 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) | 0.66 | 3.44 | -53.79 | 3 | 3 | 0 | 68 | 159.229 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Therapy | anticonvulsant | SMDC Pharmakon |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CA2D1-4-E | Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic | Eukaryotes | 83 | 0.90 | Binding ≤ 10μM |
| CA2D1-4-E | Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic | Eukaryotes | 620 | 0.79 | Binding ≤ 10μM |
| CA2D2-1-E | Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 83 | 0.90 | Binding ≤ 10μM |
| CA2D2-1-E | Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 950 | 0.77 | Binding ≤ 10μM |
| CA2D3-1-E | Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 83 | 0.90 | Binding ≤ 10μM |
| CA2D3-1-E | Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 620 | 0.79 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CA2D1_RAT | P54290 | Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat | 620 | 0.79 | Binding ≤ 1μM |
| CA2D1_HUMAN | P54289 | Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human | 950 | 0.77 | Binding ≤ 1μM |
| CA2D2_HUMAN | Q9NY47 | Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human | 950 | 0.77 | Binding ≤ 1μM |
| CA2D2_RAT | Q8CFG6 | Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Rat | 620 | 0.79 | Binding ≤ 1μM |
| CA2D3_RAT | Q8CFG5 | Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Rat | 620 | 0.79 | Binding ≤ 1μM |
| CA2D1_RAT | P54290 | Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat | 620 | 0.79 | Binding ≤ 10μM |
| CA2D1_HUMAN | P54289 | Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human | 950 | 0.77 | Binding ≤ 10μM |
| CA2D2_HUMAN | Q9NY47 | Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human | 950 | 0.77 | Binding ≤ 10μM |
| CA2D2_RAT | Q8CFG6 | Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Rat | 620 | 0.79 | Binding ≤ 10μM |
| CA2D3_RAT | Q8CFG5 | Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Rat | 620 | 0.79 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Depolarization of the Presynaptic Terminal Triggers the Opening of Calcium Chann | |
| Regulation of insulin secretion |
