In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
August 19th, 2011 | 45 | No |
Popular Name: 3-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazol-1-yl]propoxy-propyl-BLAH 3-[4-[2-[4-(2-methoxyphenyl)pipe…
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) | 6.40 | 19.29 | -87.86 | 2 | 8 | 2 | 61 | 608.831 | 12 | ↓ |
Hi High (pH 8-9.5) | 6.40 | 14.85 | -18.3 | 0 | 8 | 0 | 59 | 606.815 | 12 | ↓ |
Mid Mid (pH 6-8) | 6.40 | 17.05 | -49.74 | 1 | 8 | 1 | 60 | 607.823 | 12 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8 | 0.25 | Binding ≤ 10μM |
5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 245 | 0.21 | Binding ≤ 10μM |
DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.28 | Binding ≤ 10μM |
DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8 | 0.25 | Binding ≤ 10μM |
DRD2-4-E | Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic | Eukaryotes | 770 | 0.19 | Binding ≤ 10μM |
DRD2-4-E | Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic | Eukaryotes | 7384 | 0.16 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 770 | 0.19 | Binding ≤ 1μM |
DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 1.14 | 0.28 | Binding ≤ 1μM |
5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 7.59 | 0.25 | Binding ≤ 1μM |
5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 245 | 0.21 | Binding ≤ 1μM |
DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 7384 | 0.16 | Binding ≤ 10μM |
DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 1.14 | 0.28 | Binding ≤ 10μM |
5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 7.59 | 0.25 | Binding ≤ 10μM |
5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 245 | 0.21 | Binding ≤ 10μM |
Description | Species |
---|---|
Dopamine receptors | |
G alpha (i) signalling events | |
G alpha (q) signalling events | |
Serotonin receptors |
No pre-computed analogs available. Try a structural similarity search.