ZINC 12

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Query Details

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ZINC Item

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13679086

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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	26	0.33	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	369	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	369	0.28	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	25.5	0.33	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	369	0.28	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	25.5	0.33	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)	3.87	8.55	-46.55	2	7	1	68	438.548	9	↓ MOL2 SDF SMILES Flexibase

66150790

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	6	0.37	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	6.11	0.37	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	6.11	0.37	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	13.7	0.36	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)	3.83	6.98	-11.59	2	6	0	69	462.377	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	9.2	-46.16	3	6	1	70	463.385	7	↓ MOL2 SDF SMILES Flexibase

66150791

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	6	0.37	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	6.11	0.37	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	6.11	0.37	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	13.7	0.36	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)	3.83	6.93	-11.56	2	6	0	69	462.377	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	9.19	-46.2	3	6	1	70	463.385	7	↓ MOL2 SDF SMILES Flexibase

66151561

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	3690	0.24	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.35	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1290	0.26	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.5	0.36	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	3690	0.24	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.5	0.36	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	1290	0.26	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	14.5	0.34	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)	3.64	6.26	-11.79	2	7	0	78	549.409	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	8.51	-46.79	3	7	1	79	550.417	8	↓ MOL2 SDF SMILES Flexibase

66151562

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	3690	0.24	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.35	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1290	0.26	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.5	0.36	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	3690	0.24	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.5	0.36	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	1290	0.26	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	14.5	0.34	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)	3.64	6.29	-11.04	2	7	0	78	549.409	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	8.53	-44.34	3	7	1	79	550.417	8	↓ MOL2 SDF SMILES Flexibase

66151565

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	8	0.37	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2140	0.26	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.51	0.37	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.51	0.37	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	2140	0.26	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	11.2	0.36	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)	2.58	5.16	-12.46	2	7	0	78	423.513	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	7.42	-44.66	3	7	1	79	424.521	8	↓ MOL2 SDF SMILES Flexibase

66151566

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	8	0.37	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2140	0.26	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.51	0.37	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.51	0.37	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	2140	0.26	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	11.2	0.36	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)	2.58	5.18	-12.46	2	7	0	78	423.513	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	7.44	-44.67	3	7	1	79	424.521	8	↓ MOL2 SDF SMILES Flexibase

66155283

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	8	0.35	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	84	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.71	0.35	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.71	0.35	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	217	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)	4.89	8.04	-10.02	2	6	0	69	588.273	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	10.29	-45.64	3	6	1	70	589.281	7	↓ MOL2 SDF SMILES Flexibase

66155284

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	8	0.35	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	84	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.71	0.35	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	7.71	0.35	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	217	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)	4.89	8.06	-10.07	2	6	0	69	588.273	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	10.31	-45.62	3	6	1	70	589.281	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224223
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 = 224223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224223&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": "224223"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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