| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 25 | Yes |
1-(2-Chlorophenyl)-n-methyl-n-(1-methylpropyl)-3-isoquinolinecarboxamide
1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide; PK11195; RP 52028
| 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) | 5.46 | 12.38 | -10.5 | 0 | 3 | 0 | 33 | 352.865 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA2-1-E | GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 390 | 0.36 | Binding ≤ 10μM |
| TSPO-1-E | Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1 | 0.50 | Binding ≤ 10μM |
| TSPO-1-E | Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10 | 0.45 | Binding ≤ 10μM |
| TSPO-1-E | Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 19 | 0.43 | Binding ≤ 10μM |
| TSPOA-1-E | Translocator Protein (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7 | 0.46 | Binding ≤ 10μM |
| TSPOB-1-E | Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5 | 0.46 | Binding ≤ 10μM |
| TSPOB-1-E | Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 390 | 0.36 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 6310 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA2_RAT | P23576 | GABA Receptor Alpha-2 Subunit, Rat | 390 | 0.36 | Binding ≤ 1μM |
| TSPO_RAT | P16257 | Peripheral-type Benzodiazepine Receptor, Rat | 19 | 0.43 | Binding ≤ 1μM |
| TSPOB_HUMAN | B1AH88 | Peripheral-type Benzodiazepine Receptor, Human | 390 | 0.36 | Binding ≤ 1μM |
| TSPOA_HUMAN | P30536 | Translocator Protein, Human | 2 | 0.49 | Binding ≤ 1μM |
| GBRA2_RAT | P23576 | GABA Receptor Alpha-2 Subunit, Rat | 390 | 0.36 | Binding ≤ 10μM |
| TSPO_RAT | P16257 | Peripheral-type Benzodiazepine Receptor, Rat | 19 | 0.43 | Binding ≤ 10μM |
| TSPOB_HUMAN | B1AH88 | Peripheral-type Benzodiazepine Receptor, Human | 390 | 0.36 | Binding ≤ 10μM |
| TSPOA_HUMAN | P30536 | Translocator Protein, Human | 2 | 0.49 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.28 | Functional ≤ 10μM |
