ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36216104

Analogs

36216105
58540849
28376860
28376867

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	87	0.25	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.36	Binding ≤ 1μM
OPRD_PIG	P79291	Delta Opioid Receptor, Pig	0.1	0.36	Binding ≤ 1μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	86.8	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	86.8	0.25	Binding ≤ 1μM
OPRD_PIG	P79291	Delta Opioid Receptor, Pig	0.1	0.36	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.36	Binding ≤ 10μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	1051	0.21	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1051	0.21	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1500	0.21	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)	-0.94	7.9	-66.5	6	10	0	167	538.645	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.94	7.7	-70.1	5	10	-1	165	537.637	11	↓ MOL2 SDF SMILES Flexibase

36216105

Analogs

58540849
36216104
28376860

Draw Identity 99% 90% 80% 70%

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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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	87	0.25	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.36	Binding ≤ 1μM
OPRD_PIG	P79291	Delta Opioid Receptor, Pig	0.1	0.36	Binding ≤ 1μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	86.8	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	86.8	0.25	Binding ≤ 1μM
OPRD_PIG	P79291	Delta Opioid Receptor, Pig	0.1	0.36	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.36	Binding ≤ 10μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	1051	0.21	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1051	0.21	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1500	0.21	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)	-0.94	8.09	-66.94	6	10	0	167	538.645	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.94	7.88	-70.63	5	10	-1	165	537.637	11	↓ MOL2 SDF SMILES Flexibase

36216306

Analogs

36216309
36216312
36216317

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	1	0.41	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	529	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.38	0.40	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	529	0.28	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.38	0.40	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	529	0.28	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)	-0.58	5.78	-65.38	5	8	0	137	425.485	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	5.55	-55.03	4	8	-1	136	424.477	6	↓ MOL2 SDF SMILES Flexibase

36216309

Analogs

36216312
36216317
36216306

Draw Identity 99% 90% 80% 70%

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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	0.41	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	529	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.38	0.40	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	529	0.28	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.38	0.40	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	529	0.28	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)	-0.58	5.93	-66.17	5	8	0	137	425.485	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	5.62	-54.99	4	8	-1	136	424.477	6	↓ MOL2 SDF SMILES Flexibase

36216312

Analogs

36216317
36216306
36216309

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	0.41	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	529	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.38	0.40	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	529	0.28	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.38	0.40	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	529	0.28	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)	-0.58	6.42	-81.61	5	8	0	137	425.485	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	6.13	-54.94	4	8	-1	136	424.477	6	↓ MOL2 SDF SMILES Flexibase

36216317

Analogs

36216306
36216309

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	0.41	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	529	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.38	0.40	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	529	0.28	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.38	0.40	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	529	0.28	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)	-0.58	6.21	-66.71	5	8	0	137	425.485	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	5.87	-55.11	4	8	-1	136	424.477	6	↓ MOL2 SDF SMILES Flexibase

56738580

Analogs

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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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2565	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.289	0.38	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.289	0.38	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	2565	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)	-0.11	3.87	-61.75	6	10	-1	179	481.529	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	4.2	-58.63	7	10	0	180	482.537	8	↓ MOL2 SDF SMILES Flexibase

56738582

Analogs

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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
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	80	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.1	0.36	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	80.3	0.28	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.1	0.36	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	80.3	0.28	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)	-0.91	3.95	-67.23	6	10	-1	179	481.529	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.91	4.19	-73.79	7	10	0	180	482.537	8	↓ MOL2 SDF SMILES Flexibase

58541310

Analogs

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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	29	0.36	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	573	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	29.2	0.36	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	573.3	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	29.2	0.36	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	573.3	0.30	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)	0.36	9.09	-55.88	2	6	0	85	404.413	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	7.53	-102.1	0	6	-2	87	402.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	7.28	-62.72	1	6	-1	84	403.405	5	↓ MOL2 SDF SMILES Flexibase

69131741

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)	1.15	9.25	-15.39	1	4	0	49	322.408	4	↓ MOL2 SDF SMILES Flexibase

69131742

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)	1.15	9.23	-16	1	4	0	49	322.408	4	↓ MOL2 SDF SMILES Flexibase

67140678

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)	3.38	8.65	-11.91	2	4	0	63	336.435	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7694
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 = 7694 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7694&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": "7694"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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