ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

820

Analogs

4214594

Draw Identity 99% 90% 80% 70%

Popular Name: azepam azepam

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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)	3.40	-3.62	-7.29	1	3	0	35	335.234	2	↓ MOL2 SDF SMILES Flexibase

36216014

Analogs

36216017

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	40	0.30	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	40	0.30	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	40	0.30	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	40	0.30	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	40	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	40	0.30	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	40	0.30	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	40	0.30	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	40	0.30	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)	2.79	9.7	-90.09	6	6	2	90	471.58	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	8.8	-13.53	4	6	0	87	469.564	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	9.09	-52.57	5	6	1	88	470.572	6	↓ MOL2 SDF SMILES Flexibase

36216017

Analogs

36216014

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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	40	0.30	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	40	0.30	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	40	0.30	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	40	0.30	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	40	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	40	0.30	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	40	0.30	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	40	0.30	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	40	0.30	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)	2.79	9.67	-89.71	6	6	2	90	471.58	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	8.79	-13.25	4	6	0	87	469.564	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	9.08	-52.15	5	6	1	88	470.572	6	↓ MOL2 SDF SMILES Flexibase

36216024

Analogs

36216027

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCKAR-1-E	Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.28	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCKAR_RAT	P30551	Cholecystokinin A Receptor, Rat	600	0.28	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	7	0.37	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	7	0.37	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	7	0.37	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	7	0.37	Binding ≤ 1μM
CCKAR_RAT	P30551	Cholecystokinin A Receptor, Rat	600	0.28	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	7	0.37	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	7	0.37	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	7	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	7	0.37	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)	2.79	9.63	-35.47	3	5	1	67	418.492	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	9.02	-13.48	2	5	0	65	417.484	5	↓ MOL2 SDF SMILES Flexibase

36216027

Analogs

36216024

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
CCKAR-1-E	Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.28	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCKAR_RAT	P30551	Cholecystokinin A Receptor, Rat	600	0.28	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	7	0.37	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	7	0.37	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	7	0.37	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	7	0.37	Binding ≤ 1μM
CCKAR_RAT	P30551	Cholecystokinin A Receptor, Rat	600	0.28	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	7	0.37	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	7	0.37	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	7	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	7	0.37	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)	2.79	9.61	-35.66	3	5	1	67	418.492	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	9.02	-13.44	2	5	0	65	417.484	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541
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 = 541 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=541&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": "541"        

    });
</script>

ZINC 12

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Analogs

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Physical Representations

Analogs

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Physical Representations

Analogs

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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

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