UCSF
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Analogs

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Popular Name: 2-[(6-bromo-2-pyridyl)sulfanyl]-N,N-dimethyl-ethanamine 2-[(6-bromo-2-pyridyl)sulfanyl]-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-2-E Serotonin 1a (5-HT1a) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 133 0.74 Binding ≤ 10μM
5HT2A-3-E Serotonin 2a (5-HT2a) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 270 0.71 Binding ≤ 10μM
5HT7R-3-E Serotonin 7 (5-HT7) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 4 0.90 Binding ≤ 10μM
DRD2-12-E Dopamine D2 Receptor (cluster #12 Of 24), Eukaryotic Eukaryotes 870 0.65 Binding ≤ 10μM

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) 2.82 6.62 -34.94 1 2 1 17 262.196 4 ↓
Lo Low (pH 4.5-6) 2.82 6.92 -85.78 2 2 2 19 263.204 4 ↓

Analogs

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Popular Name: 2-benzothiazol-2-ylsulfanyl-N,N-dimethyl-ethanamine 2-benzothiazol-2-ylsulfanyl-N,N-…

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And 5 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-2-E Serotonin 1a (5-HT1a) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 830 0.57 Binding ≤ 10μM
5HT2A-3-E Serotonin 2a (5-HT2a) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.56 Binding ≤ 10μM
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 84 0.66 Binding ≤ 10μM

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) 3.12 -0.54 -43.33 1 2 1 17 239.389 4 ↓

Analogs

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Popular Name: Zotepine Zotepine

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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 330 0.41 Binding ≤ 10μM
5HT2A-3-E Serotonin 2a (5-HT2a) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
ACM4-3-E Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic Eukaryotes 550 0.40 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 960 0.38 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 960 0.38 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 960 0.38 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 84 0.45 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 39 0.47 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.57 Functional ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 13 0.50 Binding ≤ 10μM

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) 5.52 11.62 -37 1 2 1 14 332.876 4 ↓

Parameters Provided:

target.name = 5HT2A-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE '5HT2A-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=5HT2A-3-E&target.type=B10&filter.purchasability=purchasable

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