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

36216092

Analogs

49305503
49785045
31905068

Draw Identity 99% 90% 80% 70%

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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	5	0.45	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2	0.47	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	2	0.47	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	2	0.47	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2	0.47	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2	0.47	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	2	0.47	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	2	0.47	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	2	0.47	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)	2.08	5.14	-54.48	3	5	1	67	356.442	2	↓ MOL2 SDF SMILES Flexibase

49305460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	70	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	70	0.36	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	70	0.36	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	70	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	15	0.39	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	15	0.39	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	15	0.39	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	15	0.39	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	15	0.39	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	15	0.39	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	15	0.39	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	15	0.39	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)	1.44	3.25	-61.96	3	7	1	93	388.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.37	-14.72	2	7	0	92	387.432	3	↓ MOL2 SDF SMILES Flexibase

49305463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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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)	1.44	3.16	-65.96	3	7	1	93	388.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.2	-20.54	2	7	0	92	387.432	3	↓ MOL2 SDF SMILES Flexibase

49305467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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	70	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	70	0.36	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	70	0.36	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	70	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	15	0.39	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	15	0.39	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	15	0.39	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	15	0.39	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	15	0.39	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	15	0.39	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	15	0.39	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	15	0.39	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)	1.44	2.84	-57.05	3	7	1	93	388.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	0.9	-18.42	2	7	0	92	387.432	3	↓ MOL2 SDF SMILES Flexibase

49305471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.44	2.68	-53.84	3	7	1	93	388.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	0.74	-14.46	2	7	0	92	387.432	3	↓ MOL2 SDF SMILES Flexibase

49305503

Analogs

31905068

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)	1.21	1.16	-50.51	3	5	1	67	316.377	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	-0.67	-12.74	2	5	0	65	315.369	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 87271
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 = 87271 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87271&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": "87271"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

Analogs

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results