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

56738490

Analogs

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)	1.13	5.78	-69.58	3	6	1	80	410.49	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.39	-18.21	2	6	0	79	409.482	2	↓ MOL2 SDF SMILES Flexibase

56738491

Analogs

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)	1.13	6.03	-56.06	3	6	1	80	410.49	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.44	-17.47	2	6	0	79	409.482	2	↓ MOL2 SDF SMILES Flexibase

56738493

Analogs

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	0.38	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.38	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	2	0.41	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	5	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	1.8	0.41	Binding ≤ 1μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
SGMR1_MOUSE	O55242	Sigma Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	1.8	0.41	Binding ≤ 10μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
SGMR1_MOUSE	O55242	Sigma Opioid Receptor, Mouse	12.5	0.37	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)	1.13	6.09	-66.48	3	6	1	80	410.49	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.25	-19.2	2	6	0	79	409.482	2	↓ MOL2 SDF SMILES Flexibase

56738495

Analogs

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	0.38	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.38	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	2	0.41	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	5	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	1.8	0.41	Binding ≤ 1μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
SGMR1_MOUSE	O55242	Sigma Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	1.8	0.41	Binding ≤ 10μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
SGMR1_MOUSE	O55242	Sigma Opioid Receptor, Mouse	12.5	0.37	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)	1.13	6.58	-50.21	3	6	1	80	410.49	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.79	-16.13	2	6	0	79	409.482	2	↓ MOL2 SDF SMILES Flexibase

49525606

Analogs

5157438
5157446

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)	0.26	4.71	-65.58	3	6	1	80	370.425	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	2.88	-14.88	2	6	0	79	369.417	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 163318
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 = 163318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=163318&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": "163318"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

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