ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13607514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Salvinorin A Salvinorin A

Find On: PubMed — Wikipedia — Google

Vendors

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	5790	0.24	Binding ≤ 10μM
OPRK-3-E	Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM
OPRK-3-E	Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	8	0.37	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	4370	0.24	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.37	Functional ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.37	Functional ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.32	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	46	0.33	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)	2.80	10.97	-15.84	0	8	0	109	432.469	5	↓ MOL2 SDF SMILES Flexibase

1681

Analogs

5698972

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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	500	0.49	Binding ≤ 10μM
OPRK-3-E	Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	500	0.49	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	500	0.49	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	412	0.50	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6000	0.41	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	610	0.48	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	610	0.48	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)	2.65	9.33	-37.01	1	3	1	31	248.346	4	↓ MOL2 SDF SMILES Flexibase

15449154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006846 DNC006846

Find On: PubMed — Wikipedia — Google

Vendors

Sigma Aldrich (Building Blocks)
- 75250|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRK-3-E	Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	155	0.34	Binding ≤ 10μM
OPRK-3-E	Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	280	0.33	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	371	0.32	Functional ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	371	0.32	Functional ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	492	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)	2.10	7.16	-15.71	1	7	0	103	390.432	3	↓ MOL2 SDF SMILES Flexibase

1530967

Analogs

2007678
2007680
2007682

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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	450	0.34	Binding ≤ 10μM
OPRK-3-E	Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	450	0.34	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	450	0.34	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	450	0.34	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)	5.14	5.4	-30.54	1	3	1	30	354.514	9	↓ MOL2 SDF SMILES Flexibase

2007678

Analogs

1530967

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- API0004758
Toronto Research Chemicals
- A186320

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	450	0.34	Binding ≤ 10μM
OPRK-3-E	Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	450	0.34	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	450	0.34	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	450	0.34	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)	5.14	5.48	-31.06	1	3	1	30	354.514	9	↓ MOL2 SDF SMILES Flexibase

2007680

Analogs

1530967

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- API0004758

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	450	0.34	Binding ≤ 10μM
OPRK-3-E	Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	450	0.34	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	450	0.34	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	450	0.34	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)	5.14	4.85	-39.32	1	3	1	30	354.514	9	↓ MOL2 SDF SMILES Flexibase

2007682

Analogs

1530967

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- API0004758

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	450	0.34	Binding ≤ 10μM
OPRK-3-E	Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic	Eukaryotes	450	0.34	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	450	0.34	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	450	0.34	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)	5.14	5.35	-31.7	1	3	1	30	354.514	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = OPRK-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'OPRK-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=OPRK-3-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "OPRK-3-E",        
        "target.type": "B10"        

    });
</script>