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

56738548

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	1	0.39	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	403	0.28	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	225	0.29	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	724	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	1.1	0.39	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.1	0.39	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	308	0.28	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	225	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	97	0.31	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.1	0.39	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	1.1	0.39	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	308	0.28	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	225	0.29	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	97	0.31	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	724	0.27	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)	5.88	10.43	-62.83	2	4	1	47	466.388	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	8.12	-12.46	1	4	0	46	465.38	1	↓ MOL2 SDF SMILES Flexibase

56738549

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	55	0.33	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	91	0.32	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3220	0.25	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	666	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	55	0.33	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	5	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	265	0.30	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	200	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	5	0.37	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	55	0.33	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	265	0.30	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	3220	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	200	0.30	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	666	0.28	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)	5.40	10.03	-62.28	2	4	1	47	476.394	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	7.72	-11.96	1	4	0	46	475.386	1	↓ MOL2 SDF SMILES Flexibase

56738551

Analogs

3943034

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	11	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	78	0.32	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	900	0.27	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	565	0.28	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	177	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	10.9	0.36	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.4	0.38	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	333	0.29	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	900	0.27	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	148	0.31	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.4	0.38	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	10.9	0.36	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	333	0.29	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	900	0.27	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	148	0.31	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	565	0.28	Functional ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	177	0.30	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)	5.27	9.93	-62.24	2	4	1	47	431.943	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	7.61	-12.13	1	4	0	46	430.935	1	↓ MOL2 SDF SMILES Flexibase

56738555

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	2	0.41	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	24	0.36	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.34	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	99	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.9	0.41	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	81	0.33	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	24	0.36	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.9	0.41	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	81	0.33	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	24	0.36	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	48.4	0.34	Functional ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	98.7	0.33	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	1030	0.28	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)	4.59	9.41	-61.56	2	4	1	47	397.498	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	7.1	-12.39	1	4	0	46	396.49	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	9.85	-99.99	3	4	2	48	398.506	1	↓ MOL2 SDF SMILES Flexibase

56738556

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	74	0.31	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	4770	0.23	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1310	0.26	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	489	0.28	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	447	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	74	0.31	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	3.7	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	278	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	93	0.31	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	3.7	0.37	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	74	0.31	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	278	0.29	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	1310	0.26	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	93	0.31	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	489	0.28	Functional ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	447	0.28	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)	5.88	10.38	-65.11	2	4	1	47	466.388	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	8.07	-13.3	1	4	0	46	465.38	1	↓ MOL2 SDF SMILES Flexibase

58534247

Analogs

3943034

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)	5.27	9.92	-61.22	2	4	1	47	431.943	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	7.61	-11.6	1	4	0	46	430.935	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 163332
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 = 163332 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=163332&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": "163332"        

    });
</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

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results