ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36216257

Analogs

36216260
36216263
36216267
36216320
36216323

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013114 DNC013114

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.30	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1254	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.42	0.31	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.93	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.42	0.31	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.93	0.30	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1254	0.20	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)	1.73	7.42	-99.89	9	9	2	154	573.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	7.11	-55.75	8	9	1	152	572.73	11	↓ MOL2 SDF SMILES Flexibase

36216260

Analogs

36216263
36216267
36216320
36216323
36216327

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013114 DNC013114

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.30	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1254	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.42	0.31	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.93	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.42	0.31	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.93	0.30	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1254	0.20	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)	1.73	7.53	-101.11	9	9	2	154	573.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	7.33	-56.35	8	9	1	152	572.73	11	↓ MOL2 SDF SMILES Flexibase

36216263

Analogs

36216267
36216320
36216323
36216327
36216330

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013114 DNC013114

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.30	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1254	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.42	0.31	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.93	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.42	0.31	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.93	0.30	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1254	0.20	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)	1.73	7.99	-111.59	9	9	2	154	573.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	8.07	-54.9	8	9	1	152	572.73	11	↓ MOL2 SDF SMILES Flexibase

36216267

Analogs

36216320
36216323
36216327
36216330
36479703

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013114 DNC013114

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.30	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1254	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.42	0.31	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.93	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.42	0.31	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.93	0.30	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1254	0.20	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)	1.73	7.76	-102.96	9	9	2	154	573.738	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	7.51	-56.79	8	9	1	152	572.73	11	↓ MOL2 SDF SMILES Flexibase

36216320

Analogs

36216323
36216327
36216330
36479703
36479704

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013115 DNC013115

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.28	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1248	0.18	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.13	0.31	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.63	0.29	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.13	0.31	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.63	0.29	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1248	0.18	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)	2.07	9.5	-54.13	7	10	1	155	614.767	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	9.24	-26.51	6	10	0	154	613.759	12	↓ MOL2 SDF SMILES Flexibase

36216323

Analogs

36216327
36216330
36479703
36479704
36216257

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013115 DNC013115

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.28	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1248	0.18	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.13	0.31	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.63	0.29	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.13	0.31	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.63	0.29	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1248	0.18	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)	2.07	9.58	-53.72	7	10	1	155	614.767	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	9.29	-28.03	6	10	0	154	613.759	12	↓ MOL2 SDF SMILES Flexibase

36216327

Analogs

36216330
36479703
36479704
36216257

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013115 DNC013115

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.28	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1248	0.18	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.13	0.31	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.63	0.29	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.13	0.31	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.63	0.29	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1248	0.18	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)	2.07	10.1	-60.48	7	10	1	155	614.767	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	9.83	-25.69	6	10	0	154	613.759	12	↓ MOL2 SDF SMILES Flexibase

36216330

Analogs

36479703
36479704
36216257

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013115 DNC013115

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.28	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1248	0.18	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.13	0.31	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.63	0.29	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.13	0.31	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.63	0.29	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	1248	0.18	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)	2.07	9.7	-52.72	7	10	1	155	614.767	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	9.4	-28.63	6	10	0	154	613.759	12	↓ MOL2 SDF SMILES Flexibase

49563596

Analogs

36479700
34826050

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.26	7.29	-50.19	6	8	1	126	501.607	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	7.1	-16.91	5	8	0	125	500.599	7	↓ MOL2 SDF SMILES Flexibase

49563597

Analogs

36479700
34826050

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	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.32	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.32	Functional ≤ 10μM
Q8CGM4-1-E	Mu-opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.1	0.38	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.38	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	0.16	0.37	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.16	0.37	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.38	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.1	0.38	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	0.16	0.37	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.16	0.37	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	2.57	0.33	Functional ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	2.57	0.33	Functional ≤ 10μM
Q8CGM4_CAVPO	Q8CGM4	Mu-opioid Receptor, Guinea Pig	3.02	0.32	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)	2.26	7.51	-49.3	6	8	1	126	501.607	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	7.29	-16.76	5	8	0	125	500.599	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 87390
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 = 87390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87390&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": "87390"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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