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

36215630

Analogs

36215633
36215637
36215639

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	54	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	96	0.24	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	73	0.24	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	118	0.24	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	95.8	0.24	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	118	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	95.8	0.24	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	73.1	0.24	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	23.4	0.26	Functional ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	53.2	0.25	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)	-0.19	1.36	-69.94	9	12	1	193	567.667	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.19	1.04	-19.23	8	12	0	192	566.659	8	↓ MOL2 SDF SMILES Flexibase

36215633

Analogs

36215637
36215639
36215630

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	54	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	96	0.24	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	73	0.24	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	118	0.24	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	95.8	0.24	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	118	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	95.8	0.24	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	73.1	0.24	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	23.4	0.26	Functional ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	53.2	0.25	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)	-0.19	1.52	-66.34	9	12	1	193	567.667	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.19	1.2	-17.2	8	12	0	192	566.659	8	↓ MOL2 SDF SMILES Flexibase

36215637

Analogs

36215639
36215630
36215633

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	54	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	96	0.24	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	73	0.24	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	118	0.24	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	95.8	0.24	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	118	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	95.8	0.24	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	73.1	0.24	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	23.4	0.26	Functional ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	53.2	0.25	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)	-0.19	1.25	-61.13	9	12	1	193	567.667	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.19	0.93	-16.04	8	12	0	192	566.659	8	↓ MOL2 SDF SMILES Flexibase

36215639

Analogs

36215630
36215633

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	54	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	96	0.24	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	73	0.24	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	118	0.24	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	95.8	0.24	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	118	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	95.8	0.24	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	73.1	0.24	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	23.4	0.26	Functional ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	53.2	0.25	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)	-0.19	1.41	-59.12	9	12	1	193	567.667	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.19	1.09	-14.5	8	12	0	192	566.659	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86884
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 = 86884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86884&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": "86884"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results