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

36216125

Analogs

36216127
36216129
36216132

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005647 DNC005647

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	98	0.22	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	8	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	64	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	98.2	0.22	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7.7	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	63.6	0.22	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	98.2	0.22	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7.7	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1388	0.18	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)	3.87	3.38	-126.98	9	9	2	147	615.771	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	2.32	-58.56	8	9	1	143	614.763	3	↓ MOL2 SDF SMILES Flexibase

36216127

Analogs

36216129
36216132
36216125

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005647 DNC005647

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	98	0.22	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	8	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	64	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	98.2	0.22	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7.7	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	63.6	0.22	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	98.2	0.22	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7.7	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1388	0.18	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)	3.87	3.22	-124.97	9	9	2	147	615.771	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	2.02	-55.98	8	9	1	143	614.763	3	↓ MOL2 SDF SMILES Flexibase

36216129

Analogs

36216132
36216125

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005647 DNC005647

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	98	0.22	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	8	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	64	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	98.2	0.22	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7.7	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	63.6	0.22	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	98.2	0.22	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7.7	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1388	0.18	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)	3.87	2.67	-130.05	9	9	2	147	615.771	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	1.47	-57.69	8	9	1	143	614.763	3	↓ MOL2 SDF SMILES Flexibase

36216132

Analogs

36216125

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005647 DNC005647

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	98	0.22	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	8	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	64	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	98.2	0.22	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7.7	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	63.6	0.22	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	98.2	0.22	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7.7	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1388	0.18	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)	3.87	2.83	-117.72	9	9	2	147	615.771	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	1.71	-57.08	8	9	1	143	614.763	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 87290
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 = 87290 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87290&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": "87290"        

    });
</script>

ZINC 12

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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