ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66124030

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
DRD2-9-E	Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic	Eukaryotes	55	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	55.3	0.33	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	6.2	0.37	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	55.3	0.33	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	6.2	0.37	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)	3.63	10.46	-49.93	2	6	1	55	428.528	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	8.22	-13.1	1	6	0	54	427.52	10	↓ MOL2 SDF SMILES Flexibase

66124032

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	18	0.32	Binding ≤ 10μM
DRD2-9-E	Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic	Eukaryotes	59	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	59.2	0.30	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	18.2	0.32	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	59.2	0.30	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	18.2	0.32	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)	3.52	10.7	-51.56	2	7	1	64	472.581	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	8.47	-14.84	1	7	0	63	471.573	13	↓ MOL2 SDF SMILES Flexibase

66124175

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	19	0.34	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	18	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	17.8	0.34	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	18.5	0.34	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	17.8	0.34	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	18.5	0.34	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)	4.56	10.17	-15.77	1	6	0	54	441.547	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	12.41	-49.37	2	6	1	55	442.555	10	↓ MOL2 SDF SMILES Flexibase

66124177

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	14	0.34	Binding ≤ 10μM
DRD2-9-E	Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic	Eukaryotes	13	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	13.4	0.34	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	13.6	0.34	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	13.4	0.34	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	13.6	0.34	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)	4.92	10.08	-14.82	1	6	0	54	506.416	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.92	12.32	-49.42	2	6	1	55	507.424	10	↓ MOL2 SDF SMILES Flexibase

66124179

Analogs

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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	11	0.35	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	13	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	13.2	0.34	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	10.9	0.35	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	13.2	0.34	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	10.9	0.35	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)	5.19	10.56	-14.51	1	6	0	54	553.416	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.19	12.8	-49.13	2	6	1	55	554.424	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 471930
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 = 471930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471930&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": "471930"        

    });
</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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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results