ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36215309

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
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.27	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.21	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2300	0.21	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	2300	0.21	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.32	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.32	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.32	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	680	0.23	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.32	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	10	0.30	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	6	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2.5	0.33	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	2.5	0.33	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	2.5	0.33	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	490	0.24	Binding ≤ 1μM
DRD1_PIG	P50130	Dopamine D1 Receptor, Pig	680	0.23	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	11	0.30	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	0.19	0.37	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	5.4	0.31	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	25	0.29	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2.5	0.33	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	2.5	0.33	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	2.5	0.33	Binding ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	490	0.24	Binding ≤ 10μM
DRD1_PIG	P50130	Dopamine D1 Receptor, Pig	680	0.23	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	11	0.30	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	0.19	0.37	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	5.4	0.31	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	25	0.29	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	1600	0.22	Binding ≤ 10μM
5HT2A_PIG	P50129	Serotonin 2a (5-HT2a) Receptor, Pig	2200	0.21	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	1600	0.22	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	1600	0.22	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)	5.43	14.71	-45.88	2	5	1	46	498.691	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.43	12.51	-10.87	1	5	0	45	497.683	8	↓ MOL2 SDF SMILES Flexibase

36215315

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
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	660	0.23	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.21	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	3500	0.21	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	3500	0.21	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	480	0.24	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	480	0.24	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	480	0.24	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2800	0.21	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.32	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	120	0.26	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.26	Functional ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	220	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	480	0.24	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	480	0.24	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	480	0.24	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	140	0.26	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.6	0.32	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	120	0.26	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	660	0.23	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	480	0.24	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	480	0.24	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	480	0.24	Binding ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	2800	0.21	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	140	0.26	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	3.6	0.32	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	120	0.26	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	660	0.23	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	3500	0.21	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	3500	0.21	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	3500	0.21	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	110	0.26	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)	6.68	16.51	-45.42	2	4	1	37	537.555	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.68	14.3	-9.64	1	4	0	36	536.547	7	↓ MOL2 SDF SMILES Flexibase

36215318

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
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.28	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	470	0.23	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	470	0.23	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	470	0.23	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.26	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	80	0.26	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.26	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	970	0.22	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	33	0.28	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.29	Functional ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	42	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	80	0.26	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	80	0.26	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	80	0.26	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	970	0.22	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	28	0.28	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	0.46	0.34	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	33	0.28	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	22	0.28	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	470	0.23	Binding ≤ 1μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	470	0.23	Binding ≤ 1μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	470	0.23	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	80	0.26	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	80	0.26	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	80	0.26	Binding ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	970	0.22	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	28	0.28	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	0.46	0.34	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	33	0.28	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	22	0.28	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	470	0.23	Binding ≤ 10μM
5HT2B_HUMAN	P41595	Serotonin 2b (5-HT2b) Receptor, Human	470	0.23	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	470	0.23	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	18	0.29	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)	6.06	15.23	-50.44	2	5	1	46	533.136	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.06	13.03	-10.9	1	5	0	45	532.128	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86497
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 = 86497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86497&filter.purchasability=annotated

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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": "86497"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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