UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thiazole, 2,4-diethyl-5-(1H-imidazol-4-ylmethyl)- (9CI) Thiazole, 2,4-diethyl-5-(1H-imid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 23 0.71 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 23 0.71 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 23 0.71 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) 2.38 6.63 -9.97 1 3 0 42 221.329 4 ↓
Mid Mid (pH 6-8) 2.38 7.12 -37.25 2 3 1 43 222.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Oxazole, 2,5-diethyl-4-(1H-imidazol-4-ylmethyl)- (9CI) Oxazole, 2,5-diethyl-4-(1H-imida…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 58 0.68 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.68 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 58 0.68 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) 2.24 4 -13.47 1 4 0 55 205.261 4 ↓
Mid Mid (pH 6-8) 2.24 4.49 -36.94 2 4 1 56 206.269 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thiazole, 5-ethyl-2-(1H-imidazol-4-ylmethyl)-4-methyl- (9CI) Thiazole, 5-ethyl-2-(1H-imidazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 18 0.77 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) 1.81 5.88 -11.67 1 3 0 42 207.302 3 ↓
Mid Mid (pH 6-8) 1.81 6.33 -34.69 2 3 1 43 208.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzothiazole, 2-(1H-imidazol-4-ylmethyl)- (9CI) Benzothiazole, 2-(1H-imidazol-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 18 0.72 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.72 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 18 0.72 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) 2.29 6.07 -14.15 1 3 0 42 215.281 2 ↓
Mid Mid (pH 6-8) 2.29 6.52 -36.87 2 3 1 43 216.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: B-HT 920 DIHYDROCHLORIDE B-HT 920 DIHYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 25 0.76 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 25 0.76 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 25 0.76 Binding ≤ 10μM
DRD2-22-E Dopamine D2 Receptor (cluster #22 Of 24), Eukaryotic Eukaryotes 6 0.82 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) 1.85 5.05 -37.51 3 3 1 43 210.326 2 ↓
Mid Mid (pH 6-8) 1.85 3.29 -5.22 2 3 0 42 209.318 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,7-dihydrobenzothiophen-4-yl)-1H-imidazole 4-(6,7-dihydrobenzothiophen-4-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 254 0.66 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 621 0.62 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 443 0.64 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) 2.13 7.16 -7.66 1 2 0 29 202.282 1 ↓
Mid Mid (pH 6-8) 2.13 7.67 -35.43 2 2 1 30 203.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tiamenidine Tiamenidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM
Z104304-2-O Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other Other 4850 0.57 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) 2.12 5.13 -25.11 3 3 1 38 216.717 2 ↓

Analogs

25670
25670

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012203 DNC012203

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 4000 0.54 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 4000 0.54 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 4000 0.54 Binding ≤ 10μM
AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 10 0.80 Binding ≤ 10μM
AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 9100 0.50 Binding ≤ 10μM
NISCH-3-E Nischarin (cluster #3 Of 4), Eukaryotic Eukaryotes 70 0.72 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) 1.37 4.13 -29.39 2 3 1 39 187.222 1 ↓

Analogs

4287704
4287704

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Piperazin-1-yl-furo[3,2-c]pyridine 4-Piperazin-1-yl-furo[3,2-c]pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 150 0.64 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.64 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.64 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.64 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 377 0.60 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 377 0.60 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 377 0.60 Binding ≤ 10μM
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 144 0.64 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 144 0.64 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 144 0.64 Binding ≤ 10μM
5HT2C-2-E 5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.71 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 426 0.59 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) 0.69 3.01 -47.01 2 4 1 46 204.253 1 ↓
Hi High (pH 8-9.5) 0.69 1.59 -7.83 1 4 0 41 203.245 1 ↓

Analogs

36746401
36746401
36779787
36779787
36781897
36781897
37674098
37674098
41675642
41675642

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Piperazin-1-ylthieno[3,2-c]pyridine 4-Piperazin-1-ylthieno[3,2-c]pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 71 0.67 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.67 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.67 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.67 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 141 0.64 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 141 0.64 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 141 0.64 Binding ≤ 10μM
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 113 0.65 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 113 0.65 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 113 0.65 Binding ≤ 10μM
5HT2C-2-E 5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic Eukaryotes 187 0.63 Functional ≤ 10μM
Z104304-3-O Adrenergic Receptor Alpha-1 (cluster #3 Of 3), Other Other 139 0.64 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) 1.33 4.34 -95.6 3 3 2 34 221.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ciproxifan Ciproxifan

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 43 0.52 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 63 0.50 Binding ≤ 10μM
HNMT-1-E Histamine N-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.35 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 89 0.49 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 612 0.43 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 94 0.49 Functional ≤ 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) 2.69 9.33 -42.73 2 4 1 56 271.34 7 ↓
Ref Reference (pH 7) 2.69 8.84 -13.94 1 4 0 55 270.332 7 ↓
Mid Mid (pH 6-8) 2.69 9.35 -42.76 2 4 1 56 271.34 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Harmine Harmine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7790 0.45 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9340 0.44 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1480 0.51 Binding ≤ 10μM
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.46 Binding ≤ 10μM
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2540 0.49 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1130 0.52 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 810 0.53 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 49 0.64 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.62 Binding ≤ 10μM
DYRK2-1-E Dual-specificity Tyrosine-phosphorylation Regulated Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.53 Binding ≤ 10μM
DYRK3-1-E Dual-specificity Tyrosine-phosphorylation Regulated Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.53 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.51 Binding ≤ 10μM
NISCH-3-E Nischarin (cluster #3 Of 4), Eukaryotic Eukaryotes 49 0.64 Binding ≤ 10μM
PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.47 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 3260 0.48 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 50 0.64 Functional ≤ 10μM
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 520 0.55 Functional ≤ 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) 2.63 5.25 -32.65 2 3 1 39 213.26 1 ↓
Hi High (pH 8-9.5) 2.63 4.83 -7.3 1 3 0 38 212.252 1 ↓

Parameters Provided:

target.name = ADA2A-4-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 'ADA2A-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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