ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22778615

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	16	0.47	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	53	0.44	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
DRD2-14-E	Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic	Eukaryotes	30	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	53	0.44	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	30	0.46	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	58	0.44	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	16	0.47	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	53	0.44	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	30	0.46	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	58	0.44	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	16	0.47	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)	3.79	10.8	-39.33	1	3	1	13	348.923	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	9.9	-37.6	1	3	1	13	348.923	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.61	-3.66	0	3	0	11	347.915	1	↓ MOL2 SDF SMILES Flexibase

22778664

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	2272	0.38	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	216	0.44	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	854	0.40	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	19	0.51	Binding ≤ 10μM
DRD2-20-E	Dopamine D2 Receptor (cluster #20 Of 24), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	18.8	0.52	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	139	0.46	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	19	0.51	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	103	0.47	Binding ≤ 1μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	9.5	0.53	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	17.5	0.52	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	7.85	0.54	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	7.85	0.54	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	18.8	0.52	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	139	0.46	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	19	0.51	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	103	0.47	Binding ≤ 10μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	9.5	0.53	Binding ≤ 10μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	2272	0.38	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	17.5	0.52	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	7.85	0.54	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	7.85	0.54	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)	2.87	9.63	-43.69	1	3	1	13	300.451	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.16	-4.71	0	3	0	11	299.443	1	↓ MOL2 SDF SMILES Flexibase

22778669

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	2272	0.38	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	216	0.44	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	854	0.40	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	19	0.51	Binding ≤ 10μM
DRD2-20-E	Dopamine D2 Receptor (cluster #20 Of 24), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	18.8	0.52	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	139	0.46	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	19	0.51	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	103	0.47	Binding ≤ 1μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	9.5	0.53	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	17.5	0.52	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	7.85	0.54	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	7.85	0.54	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	18.8	0.52	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	139	0.46	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	19	0.51	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	103	0.47	Binding ≤ 10μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	9.5	0.53	Binding ≤ 10μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	2272	0.38	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	17.5	0.52	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	7.85	0.54	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	7.85	0.54	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)	2.87	9.62	-43.76	1	3	1	13	300.451	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.15	-4.74	0	3	0	11	299.443	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126830
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 126830 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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', {
        "ring.id": "126830"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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