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

36215722

Analogs

36215726
36215728
36215730
39684007
39684008

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	8160	0.20	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6800	0.20	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	5410	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	8160	0.20	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	6800	0.20	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	5410	0.20	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)	-0.27	-3.11	-81.31	10	12	1	207	505.596	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	-3.43	-30.01	9	12	0	206	504.588	7	↓ MOL2 SDF SMILES Flexibase

36215726

Analogs

36215728
36215730
39684007
39684008
39685884

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	8160	0.20	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6800	0.20	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	5410	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	8160	0.20	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	6800	0.20	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	5410	0.20	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)	-0.27	-3.12	-79.49	10	12	1	207	505.596	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	-3.43	-29.06	9	12	0	206	504.588	7	↓ MOL2 SDF SMILES Flexibase

36215728

Analogs

36215730
39684007
39684008
39685884
39685885

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	8160	0.20	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6800	0.20	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	5410	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	8160	0.20	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	6800	0.20	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	5410	0.20	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)	-0.27	-1.25	-92.21	10	12	1	207	505.596	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	-1.57	-40.04	9	12	0	206	504.588	7	↓ MOL2 SDF SMILES Flexibase

36215730

Analogs

39684007
39684008
39685884
39685885
36215722

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	8160	0.20	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6800	0.20	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	5410	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	8160	0.20	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	6800	0.20	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	5410	0.20	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)	-0.27	-1.32	-89.36	10	12	1	207	505.596	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	-1.63	-37.94	9	12	0	206	504.588	7	↓ MOL2 SDF SMILES Flexibase

36216045

Analogs

36216048
27751805
27751822

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	2220	0.21	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.29	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	36	0.27	Functional ≤ 10μM
Z50594-4-O	Mus Musculus (cluster #4 Of 9), Other	Other	3880	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	10.4	0.29	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2220	0.21	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	10.4	0.29	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	36.2	0.27	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	3880	0.20	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)	-1.67	-0.87	-36.96	9	12	0	206	524.578	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.67	-0.56	-86.43	10	12	1	207	525.586	6	↓ MOL2 SDF SMILES Flexibase

36216048

Analogs

36216045
27751805

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	2220	0.21	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.29	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	36	0.27	Functional ≤ 10μM
Z50594-4-O	Mus Musculus (cluster #4 Of 9), Other	Other	3880	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	10.4	0.29	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2220	0.21	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	10.4	0.29	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	36.2	0.27	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	3880	0.20	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)	-1.67	-1.55	-42.91	9	12	0	206	524.578	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.67	-1.22	-78.01	10	12	1	207	525.586	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 87001
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 = 87001 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87001&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": "87001"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Analogs

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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