ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36215819

Analogs

36215820

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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	1	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.5	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	0.7	0.37	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	0.5	0.37	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.5	0.37	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	0.5	0.37	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.5	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	0.7	0.37	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	0.5	0.37	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.5	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	0.5	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)	4.94	5.91	-46.53	3	8	1	107	474.585	5	↓ MOL2 SDF SMILES Flexibase

36215820

Analogs

36215819

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	1	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.5	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	0.7	0.37	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	0.5	0.37	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.5	0.37	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	0.5	0.37	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.5	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	0.7	0.37	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	0.5	0.37	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.5	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	0.5	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)	4.94	5.72	-52.29	3	8	1	107	474.585	5	↓ MOL2 SDF SMILES Flexibase

36215826

Analogs

36215829

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	2	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.36	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.6	0.38	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	1	0.37	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	1.7	0.36	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.6	0.38	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1.7	0.36	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.6	0.38	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	1	0.37	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	1.7	0.36	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.6	0.38	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1.7	0.36	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)	-0.30	6.42	-72.86	3	7	2	86	460.578	4	↓ MOL2 SDF SMILES Flexibase

36215829

Analogs

36215826

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	2	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.36	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.6	0.38	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	1	0.37	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	1.7	0.36	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.6	0.38	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1.7	0.36	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.6	0.38	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	1	0.37	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	1.7	0.36	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.6	0.38	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	1.7	0.36	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)	-0.30	6.22	-77.82	3	7	2	86	460.578	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 87093
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 = 87093 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87093&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": "87093"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results