UCSF

ZINC02516045

Physical Representations

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) 2.50 7.56 -41.85 2 2 1 20 213.304 1
Hi High (pH 8-9.5) 2.50 6.06 -3.52 1 2 0 15 212.296 1

Vendor Notes

Note Type Comments Provided By
melting_point 50 - 52 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT1D-2-E Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT1E-2-E Serotonin 1e (5-HT1e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 62 0.63 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 62 0.63 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 62 0.63 Binding ≤ 10μM
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 175 0.59 Binding ≤ 10μM
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.65 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.61 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 83 0.62 Binding ≤ 10μM
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 2720 0.49 Binding ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 7943 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 11 0.70 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 9.23 0.70 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 5 0.73 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 10.6 0.70 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 6.18 0.72 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 5 0.73 Binding ≤ 1μM
5HT1E_HUMAN P28566 Serotonin 1e (5-HT1e) Receptor, Human 5 0.73 Binding ≤ 1μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 5 0.73 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 18 0.68 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 62 0.63 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 18 0.68 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 18 0.68 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 175 0.59 Binding ≤ 1μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 175 0.59 Binding ≤ 1μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 175 0.59 Binding ≤ 1μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 175 0.59 Binding ≤ 1μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 175 0.59 Binding ≤ 1μM
5HT5A_MOUSE P30966 Serotonin 5a (5-HT5a) Receptor, Mouse 40 0.65 Binding ≤ 1μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 40 0.65 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 100 0.61 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 83 0.62 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 11 0.70 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 9.23 0.70 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 5 0.73 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 10.6 0.70 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 6.18 0.72 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 5 0.73 Binding ≤ 10μM
5HT1E_HUMAN P28566 Serotonin 1e (5-HT1e) Receptor, Human 5 0.73 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 5 0.73 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 18 0.68 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 62 0.63 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 18 0.68 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 18 0.68 Binding ≤ 10μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 175 0.59 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 175 0.59 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 175 0.59 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 175 0.59 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 175 0.59 Binding ≤ 10μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 40 0.65 Binding ≤ 10μM
5HT5A_MOUSE P30966 Serotonin 5a (5-HT5a) Receptor, Mouse 40 0.65 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 100 0.61 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 83 0.62 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 2720 0.49 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Ligand-gated ion channel transport
Serotonin receptors

Analogs ( Draw Identity 99% 90% 80% 70% )