ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36215426

Analogs

36215428
36216030
44032145
13583509

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	0.27	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	519	0.19	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	838	0.18	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	79	0.21	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	37	0.22	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1700	0.17	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	454	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.83	0.27	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	3	0.25	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	838	0.18	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	178	0.20	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.83	0.27	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	3	0.25	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	838	0.18	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	178	0.20	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	1700	0.17	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	454	0.19	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)	2.32	8.65	-58.74	8	10	1	169	634.757	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.32	-23.48	7	10	0	168	633.749	12	↓ MOL2 SDF SMILES Flexibase

36215428

Analogs

36216030
44032145
36215426

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	0.27	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	519	0.19	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	838	0.18	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	79	0.21	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	37	0.22	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1700	0.17	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	454	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.83	0.27	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	3	0.25	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	838	0.18	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	178	0.20	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.83	0.27	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	3	0.25	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	838	0.18	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	178	0.20	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	1700	0.17	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	454	0.19	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)	2.32	8.7	-54.61	8	10	1	169	634.757	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.37	-24.17	7	10	0	168	633.749	12	↓ MOL2 SDF SMILES Flexibase

36215999

Analogs

36216002
36216032
36221864
36221866
53151264

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	6	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.15	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.48	0.28	Binding ≤ 1μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	1.22	0.27	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.48	0.28	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	1.22	0.27	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	10000	0.15	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)	0.81	12.54	-66.99	6	10	0	167	634.733	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	12.26	-64.8	5	10	-1	165	633.725	12	↓ MOL2 SDF SMILES Flexibase

36216002

Analogs

36216032
36221864
36221866
53151264
53151265

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	6	0.24	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4000	0.16	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.15	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.48	0.28	Binding ≤ 1μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	1.22	0.27	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	0.48	0.28	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	1.22	0.27	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	10000	0.15	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)	0.81	12.52	-80.72	6	10	0	167	634.733	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	12.22	-60.62	5	10	-1	165	633.725	12	↓ MOL2 SDF SMILES Flexibase

36216030

Analogs

44032145
36215426

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	8	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	658	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	7.83	0.24	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	658	0.18	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	7.83	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	658	0.18	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)	2.32	8.75	-57.8	8	10	1	169	634.757	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.41	-21.86	7	10	0	168	633.749	12	↓ MOL2 SDF SMILES Flexibase

36216032

Analogs

14294101
14951524

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	7	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4000	0.16	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6.76	0.24	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6.76	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4000	0.16	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)	0.81	12.64	-78.23	6	10	0	167	634.733	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	12.33	-60.95	5	10	-1	165	633.725	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86672
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 = 86672 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86672&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": "86672"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

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Physical Representations

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Physical Representations

Analogs

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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