ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36215599

Analogs

36215603
36215605
36215608

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	221	0.22	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	57	0.24	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	48	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.23	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	31.4	0.24	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.23	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	31.4	0.24	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	48	0.24	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)	0.35	2.77	-67.13	9	12	1	193	595.721	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	2.44	-22.26	8	12	0	192	594.713	8	↓ MOL2 SDF SMILES Flexibase

36215603

Analogs

36215605
36215608
36215599

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	221	0.22	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	57	0.24	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	48	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.23	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	31.4	0.24	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.23	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	31.4	0.24	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	48	0.24	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)	0.35	2.52	-65.45	9	12	1	193	595.721	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	2.18	-21.25	8	12	0	192	594.713	8	↓ MOL2 SDF SMILES Flexibase

36215605

Analogs

36215608
36215599
36215603

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	221	0.22	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	57	0.24	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	48	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.23	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	31.4	0.24	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.23	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	31.4	0.24	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	48	0.24	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)	0.35	2.4	-66.57	9	12	1	193	595.721	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	2.11	-21.96	8	12	0	192	594.713	8	↓ MOL2 SDF SMILES Flexibase

36215608

Analogs

36215599
36215603

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	221	0.22	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	57	0.24	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	48	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.23	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	31.4	0.24	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.23	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	31.4	0.24	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	48	0.24	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)	0.35	2.16	-65.26	9	12	1	193	595.721	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	1.8	-21.02	8	12	0	192	594.713	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86856
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 = 86856 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86856&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": "86856"        

    });
</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