ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	5000	0.62	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2600	0.65	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	750	0.71	Binding ≤ 10μM
ADA2B-4-E	Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	78	0.83	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	750	0.71	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.65	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.61	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.70	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.80	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	150	0.80	Functional ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.85	Functional ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	52	0.85	Functional ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.85	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	7300	0.60	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 1), Other	Other	200	0.78	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1500	0.68	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.04	-4.68	-50.09	6	4	1	88	170.188	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.04	-5.06	-7.63	5	4	0	87	169.18	2	↓ MOL2 SDF SMILES Flexibase

2567336

Analogs

12650844

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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	53	0.78	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	902	0.65	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.62	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1700	0.62	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	3.57	-44.79	3	2	1	37	178.255	1	↓ MOL2 SDF SMILES Flexibase

12650844

Analogs

2567336

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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	53	0.78	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	902	0.65	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.62	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1700	0.62	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	3.6	-44.82	3	2	1	37	178.255	1	↓ MOL2 SDF SMILES Flexibase

2567332

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	683	0.66	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2200	0.61	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2200	0.61	Functional ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	334	0.70	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	3.59	-47.71	3	2	1	37	178.255	1	↓ MOL2 SDF SMILES Flexibase

2567333

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	683	0.66	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2200	0.61	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2200	0.61	Functional ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	334	0.70	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	3.59	-47.78	3	2	1	37	178.255	1	↓ MOL2 SDF SMILES Flexibase

57406

Analogs

32108014
32108016
32108017
36779399
36779401

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA2B-3-E	Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	720	0.57	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	720	0.57	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.47	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.37	-0.07	-36.75	4	4	1	66	212.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	-0.39	-5.04	3	4	0	65	211.261	4	↓ MOL2 SDF SMILES Flexibase

57407

Analogs

32108014
32108016
32108017
36779399
36779401

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA2B-3-E	Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	720	0.57	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	720	0.57	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.47	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.37	-0.37	-34.67	4	4	1	66	212.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	-0.63	-5.19	3	4	0	65	211.261	4	↓ MOL2 SDF SMILES Flexibase

57408

Analogs

32108014
32108016
32108017
36779399
36779401

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA2B-3-E	Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	720	0.57	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	720	0.57	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.47	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.37	-0.38	-34.78	4	4	1	66	212.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	-0.71	-4.71	3	4	0	65	211.261	4	↓ MOL2 SDF SMILES Flexibase

57409

Analogs

32108014
32108016
32108017
36779399
36779401

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And 11 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA2B-3-E	Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3600	0.51	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	720	0.57	Functional ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	720	0.57	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.47	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.37	-0.07	-36.72	4	4	1	66	212.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	-0.35	-5.42	3	4	0	65	211.261	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = ADA1A_RABIT
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ADA1A\\_RABIT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ADA1A_RABIT&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "ADA1A_RABIT"        

    });
</script>