In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
February 9th, 2011 | 35 | Yes |
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) | 4.82 | 15.07 | -49.22 | 2 | 6 | 1 | 55 | 515.509 | 9 | ↓ |
Mid Mid (pH 6-8) | 4.82 | 12.84 | -12.35 | 1 | 6 | 0 | 53 | 514.501 | 9 | ↓ |
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 | 58 | 0.29 | Binding ≤ 10μM |
5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 639 | 0.25 | Binding ≤ 10μM |
KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 1000 | 0.24 | Binding ≤ 10μM |
SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 397 | 0.26 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
KCNH2_HUMAN | Q12809 | HERG, Human | 1000 | 0.24 | Binding ≤ 1μM |
5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 58 | 0.29 | Binding ≤ 1μM |
5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 639 | 0.25 | Binding ≤ 1μM |
SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 397 | 0.26 | Binding ≤ 1μM |
KCNH2_HUMAN | Q12809 | HERG, Human | 1000 | 0.24 | Binding ≤ 10μM |
5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 58 | 0.29 | Binding ≤ 10μM |
5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 639 | 0.25 | Binding ≤ 10μM |
SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 397 | 0.26 | Binding ≤ 10μM |
Description | Species |
---|---|
G alpha (q) signalling events | |
Serotonin receptors | |
Voltage gated Potassium channels |
No pre-computed analogs available. Try a structural similarity search.