ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36215658

Analogs

36215665
36215670
38232309
38232310
60027376

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
OPRX-1-E	Nociceptin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	8.5	0.39	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	8.5	0.39	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	8.5	0.39	Binding ≤ 1μM
OPRX_RAT	P35370	Nociceptin Receptor, Rat	8.5	0.39	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	8.5	0.39	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	8.5	0.39	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	8.5	0.39	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	8.5	0.39	Binding ≤ 10μM
OPRX_RAT	P35370	Nociceptin Receptor, Rat	8.5	0.39	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	8.5	0.39	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)	3.05	6.8	-47.2	3	5	1	63	400.539	3	↓ MOL2 SDF SMILES Flexibase

36215662

Analogs

6491031

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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)	3.72	8.28	-48.63	3	5	1	63	446.583	5	↓ MOL2 SDF SMILES Flexibase

36215665

Analogs

36215670
38232309
38232310
60027376
60027377

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.37	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.37	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6	0.37	Binding ≤ 10μM
OPRX-1-E	Nociceptin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.37	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	5.9	0.37	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	5.9	0.37	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	5.9	0.37	Binding ≤ 1μM
OPRX_RAT	P35370	Nociceptin Receptor, Rat	5.9	0.37	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	5.9	0.37	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	5.9	0.37	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	5.9	0.37	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	5.9	0.37	Binding ≤ 10μM
OPRX_RAT	P35370	Nociceptin Receptor, Rat	5.9	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	5.9	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)	4.11	8.33	-48.81	3	5	1	63	428.593	5	↓ MOL2 SDF SMILES Flexibase

36215670

Analogs

38232309
38232310
60027376
60027377
60027378

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
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
OPRX-1-E	Nociceptin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2.7	0.40	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	2.7	0.40	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	2.7	0.40	Binding ≤ 1μM
OPRX_RAT	P35370	Nociceptin Receptor, Rat	2.7	0.40	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2.7	0.40	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2.7	0.40	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	2.7	0.40	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	2.7	0.40	Binding ≤ 10μM
OPRX_RAT	P35370	Nociceptin Receptor, Rat	2.7	0.40	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2.7	0.40	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)	3.55	7.56	-47.79	3	5	1	63	414.566	4	↓ MOL2 SDF SMILES Flexibase

58563361

Analogs

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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)	4.87	9.44	-53.85	3	5	0	63	468.658	5	↓ MOL2 SDF SMILES Flexibase

66147746

Analogs

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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)	2.73	5.86	-95.15	5	11	0	162	643.774	8	↓ MOL2 SDF SMILES Flexibase

66147750

Analogs

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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)	2.73	6.52	-87.48	5	11	0	162	643.774	8	↓ MOL2 SDF SMILES Flexibase

66147753

Analogs

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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)	2.73	6.42	-94.07	5	11	0	162	643.774	8	↓ MOL2 SDF SMILES Flexibase

66147756

Analogs

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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)	2.73	6.31	-93.45	5	11	0	162	643.774	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86912
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 = 86912 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86912&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": "86912"        

    });
</script>

ZINC 12

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Parameters Provided:

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SQL Query Was

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