ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66073944

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	21	0.24	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	1203	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	21	0.24	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1203	0.19	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	21	0.24	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)	6.19	18.44	-91.73	2	8	2	61	594.804	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.19	14.02	-13.47	0	8	0	59	592.788	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.19	16.24	-48.51	1	8	1	60	593.796	11	↓ MOL2 SDF SMILES Flexibase

66073945

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	21	0.24	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	1203	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	21	0.24	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1203	0.19	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	21	0.24	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)	6.19	18.44	-94.1	2	8	2	61	594.804	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.19	14.01	-14.13	0	8	0	59	592.788	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.19	16.25	-51.36	1	8	1	60	593.796	11	↓ MOL2 SDF SMILES Flexibase

66074416

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2007	0.18	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	35	0.24	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	2007	0.18	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	35	0.24	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)	7.44	20.21	-92.06	2	7	2	52	633.668	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.44	15.79	-12.41	0	7	0	50	631.652	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.44	18.02	-49.79	1	7	1	51	632.66	10	↓ MOL2 SDF SMILES Flexibase

66074417

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2007	0.18	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	35	0.24	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	2007	0.18	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	35	0.24	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)	7.44	20.21	-91.9	2	7	2	52	633.668	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.44	15.8	-12.33	0	7	0	50	631.652	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.44	17.99	-46.02	1	7	1	51	632.66	10	↓ MOL2 SDF SMILES Flexibase

66074418

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	191	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	191	0.22	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	191	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)	6.18	18.63	-96.29	2	7	2	52	564.778	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.18	14.22	-12.88	0	7	0	50	562.762	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	16.43	-53.15	1	7	1	51	563.77	10	↓ MOL2 SDF SMILES Flexibase

66074419

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
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	191	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	191	0.22	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	191	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)	6.18	18.63	-96.08	2	7	2	52	564.778	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.18	14.22	-12.84	0	7	0	50	562.762	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	16.43	-53.58	1	7	1	51	563.77	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 469058
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 = 469058 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=469058&filter.purchasability=annotated

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', {
        "ring.id": "469058"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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