| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 23 | Yes |
Popular Name: BRD-K14844937-001-01-6 BRD-K14844937-001-01-6
Find On: PubMed — Wikipedia — Google
CAS Number: 82499-00-1
4-ETHYL-6,7-DIMETHOXY-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID METHYL ESTER HYDROCHLORIDE
| 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) | 3.13 | 5.8 | -11.22 | 1 | 6 | 0 | 73 | 314.341 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.13 | 6.24 | -37.38 | 2 | 6 | 1 | 75 | 315.349 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1-1-E | GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 6 | 0.50 | Binding ≤ 10μM |
| GBRA1-1-E | GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 9 | 0.49 | Binding ≤ 10μM |
| GBRA2-1-E | GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 8 | 0.49 | Binding ≤ 10μM |
| GBRA2-1-E | GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 14 | 0.48 | Binding ≤ 10μM |
| GBRA3-1-E | GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 8 | 0.49 | Binding ≤ 10μM |
| GBRA3-1-E | GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 10 | 0.49 | Binding ≤ 10μM |
| GBRA5-3-E | GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
| GBRA5-3-E | GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| GBRA6-8-E | GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic | Eukaryotes | 134 | 0.42 | Binding ≤ 10μM |
| GBRB2-6-E | GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic | Eukaryotes | 9 | 0.49 | Binding ≤ 10μM |
| GBRB3-1-E | GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| GBRB3-1-E | GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic | Eukaryotes | 8 | 0.49 | Binding ≤ 10μM |
| GBRG2-1-E | GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic | Eukaryotes | 8 | 0.49 | Binding ≤ 10μM |
| GBRG2-1-E | GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic | Eukaryotes | 9 | 0.49 | Binding ≤ 10μM |
| Z104301-1-O | GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other | Other | 1 | 0.55 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 7943 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 9 | 0.49 | Binding ≤ 1μM |
| GBRA2_HUMAN | P47869 | GABA Receptor Alpha-2 Subunit, Human | 14 | 0.48 | Binding ≤ 1μM |
| GBRA3_HUMAN | P34903 | GABA Receptor Alpha-3 Subunit, Human | 10 | 0.49 | Binding ≤ 1μM |
| GBRA5_HUMAN | P31644 | GABA Receptor Alpha-5 Subunit, Human | 3 | 0.52 | Binding ≤ 1μM |
| GBRA6_HUMAN | Q16445 | GABA Receptor Alpha-6 Subunit, Human | 134 | 0.42 | Binding ≤ 1μM |
| GBRB2_HUMAN | P47870 | GABA Receptor Beta-2 Subunit, Human | 9 | 0.49 | Binding ≤ 1μM |
| GBRB3_HUMAN | P28472 | GABA Receptor Beta-3 Subunit, Human | 10 | 0.49 | Binding ≤ 1μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 10 | 0.49 | Binding ≤ 1μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 7.6 | 0.49 | Binding ≤ 1μM |
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 9 | 0.49 | Binding ≤ 10μM |
| GBRA2_HUMAN | P47869 | GABA Receptor Alpha-2 Subunit, Human | 14 | 0.48 | Binding ≤ 10μM |
| GBRA3_HUMAN | P34903 | GABA Receptor Alpha-3 Subunit, Human | 10 | 0.49 | Binding ≤ 10μM |
| GBRA5_HUMAN | P31644 | GABA Receptor Alpha-5 Subunit, Human | 3 | 0.52 | Binding ≤ 10μM |
| GBRA6_HUMAN | Q16445 | GABA Receptor Alpha-6 Subunit, Human | 134 | 0.42 | Binding ≤ 10μM |
| GBRB2_HUMAN | P47870 | GABA Receptor Beta-2 Subunit, Human | 9 | 0.49 | Binding ≤ 10μM |
| GBRB3_HUMAN | P28472 | GABA Receptor Beta-3 Subunit, Human | 10 | 0.49 | Binding ≤ 10μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 10 | 0.49 | Binding ≤ 10μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 7.6 | 0.49 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 7943.28235 | 0.31 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| GABA A receptor activation | |
| Ligand-gated ion channel transport |
No pre-computed analogs available. Try a structural similarity search.