| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2008 | 23 | Yes |
Popular Name: OCTOCLOTHEPIN OCTOCLOTHEPIN
Find On: PubMed — Wikipedia — Google
CAS Numbers: 13448-22-1 , 4789-68-8
| 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) | 4.38 | 11.06 | -38.67 | 1 | 2 | 1 | 8 | 345.919 | 1 | ↓ |
| Mid Mid (pH 6-8) | 4.38 | 10.11 | -35.22 | 1 | 2 | 1 | 8 | 345.919 | 1 | ↓ |
| Mid Mid (pH 6-8) | 4.38 | 8.69 | -3.4 | 0 | 2 | 0 | 6 | 344.911 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| 5HT6R-2-E | Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 50 | 0.44 | Binding ≤ 10μM |
| ADA1A-1-E | Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| ADA1A-1-E | Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| ADA1B-1-E | Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| ADA1B-1-E | Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| ADA1D-1-E | Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| ADA1D-1-E | Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| DRD4-2-E | Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
| DRD4-2-E | Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| DRD5-1-E | Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| HRH1-1-E | Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| HRH1-1-E | Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 15 | 0.48 | Binding ≤ 10μM |
| DRD2-14-E | Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| DRD2-14-E | Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic | Eukaryotes | 5 | 0.51 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 0 | 0.00 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 0 | 0.00 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 6310 | 0.32 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 2300 | 0.34 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 6300 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 0.45 | 0.57 | Binding ≤ 1μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 0.28 | 0.58 | Binding ≤ 1μM |
| ADA1B_MESAU | P18841 | Alpha-1b Adrenergic Receptor, Mesau | 0.1 | 0.61 | Binding ≤ 1μM |
| ADA1D_RAT | P23944 | Alpha-1d Adrenergic Receptor, Rat | 0.1 | 0.61 | Binding ≤ 1μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 1.9 | 0.53 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 0.4 | 0.57 | Binding ≤ 1μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 1.1 | 0.55 | Binding ≤ 1μM |
| DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 0.4 | 0.57 | Binding ≤ 1μM |
| DRD4_RAT | P30729 | Dopamine D4 Receptor, Rat | 3 | 0.52 | Binding ≤ 1μM |
| DRD4_HUMAN | P21917 | Dopamine D4 Receptor, Human | 1.5 | 0.54 | Binding ≤ 1μM |
| DRD5_RAT | P25115 | Dopamine D5 Receptor, Rat | 3 | 0.52 | Binding ≤ 1μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 15 | 0.48 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 0.14 | 0.60 | Binding ≤ 1μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 0.48 | 0.57 | Binding ≤ 1μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 0.48 | 0.57 | Binding ≤ 1μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 2.9 | 0.52 | Binding ≤ 1μM |
| 5HT6R_HUMAN | P50406 | Serotonin 6 (5-HT6) Receptor, Human | 50 | 0.44 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 0.45 | 0.57 | Binding ≤ 10μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 0.28 | 0.58 | Binding ≤ 10μM |
| ADA1B_MESAU | P18841 | Alpha-1b Adrenergic Receptor, Mesau | 0.1 | 0.61 | Binding ≤ 10μM |
| ADA1D_RAT | P23944 | Alpha-1d Adrenergic Receptor, Rat | 0.1 | 0.61 | Binding ≤ 10μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 1.9 | 0.53 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 0.4 | 0.57 | Binding ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 1.1 | 0.55 | Binding ≤ 10μM |
| DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 0.4 | 0.57 | Binding ≤ 10μM |
| DRD4_RAT | P30729 | Dopamine D4 Receptor, Rat | 3 | 0.52 | Binding ≤ 10μM |
| DRD4_HUMAN | P21917 | Dopamine D4 Receptor, Human | 1.5 | 0.54 | Binding ≤ 10μM |
| DRD5_RAT | P25115 | Dopamine D5 Receptor, Rat | 3 | 0.52 | Binding ≤ 10μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 15 | 0.48 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 0.14 | 0.60 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 0.48 | 0.57 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 0.48 | 0.57 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 2.9 | 0.52 | Binding ≤ 10μM |
| 5HT6R_HUMAN | P50406 | Serotonin 6 (5-HT6) Receptor, Human | 50 | 0.44 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.30 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 0.96 | 0.55 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| Histamine receptors | |
| Serotonin receptors |
