UCSF

ZINC03870312

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 18 Yes

Popular Name: 8-Hydroxy-DPAT hydrobromide 8-Hydroxy-DPAT hydrobromide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 138489-18-6 , 76135-31-4 , 80300-09-0 , 87394-87-4

Download: MOL2 SDF SMILES Flexibase

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) 4.34 7.79 -35.91 2 2 1 25 248.39 5 ↓

Activity (Go SEA)

Clustered Target Annotations
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 2 0.68 Binding ≤ 10μM
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.65 Binding ≤ 10μM
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 975 0.47 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2570 0.43 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.53 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.53 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.46 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1614 0.45 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7250 0.40 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.44 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 466 0.49 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2082 0.44 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9460 0.39 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9460 0.39 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.47 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 810 0.47 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 810 0.47 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 259 0.51 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5240 0.41 Binding ≤ 10μM
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.66 Functional ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.51 Functional ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.63 Functional ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.63 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 86 0.55 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2512 0.44 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1 0.70 Functional ≤ 10μM
Z80094-1-O CHO-MG (Ovarian Cells) (cluster #1 Of 1), Other Other 3 0.66 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 18 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.66 0.71 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 1000 0.47 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1000 0.47 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1000 0.47 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 810 0.47 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 1000 0.47 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 810 0.47 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 810 0.47 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 84 0.55 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 800 0.47 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 5.2 0.64 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 259 0.51 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 248 0.51 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.1 0.78 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2 0.68 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 100 0.54 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 559 0.49 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 115 0.54 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 100 0.54 Binding ≤ 1μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 100 0.54 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 635 0.48 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 635 0.48 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 635 0.48 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1.2 0.69 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 1.2 0.69 Binding ≤ 1μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 1000 0.47 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 466 0.49 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 150 0.53 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.66 0.71 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 9460 0.39 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 1000 0.47 Binding ≤ 10μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 2082 0.44 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1000 0.47 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1000 0.47 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 5421 0.41 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 1000 0.47 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 810 0.47 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 810 0.47 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 810 0.47 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3243 0.43 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1126 0.46 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 2380 0.44 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 248 0.51 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 259 0.51 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2 0.68 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.1 0.78 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 100 0.54 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 559 0.49 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 115 0.54 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 100 0.54 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 100 0.54 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 1614 0.45 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 5350 0.41 Binding ≤ 10μM
5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 1100 0.46 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 1100 0.46 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 5350 0.41 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 1100 0.46 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 5350 0.41 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1.2 0.69 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 1.2 0.69 Binding ≤ 10μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 1000 0.47 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 466 0.49 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 150 0.53 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 5240 0.41 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 8 0.63 Functional ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 8 0.63 Functional ≤ 10μM
Z80094 Z80094 CHO-MG (Ovarian Cells) 2.6 0.67 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 18 0.60 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.44 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.91 0.70 Functional ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 10.9 0.62 Functional ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 260 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Dopamine receptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Serotonin receptors

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

No pre-computed analogs available. Try a structural similarity search.