ZINC 12

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ZINC Item

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36215680

Analogs

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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	227	0.34	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2216	0.29	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	119	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	227.1	0.34	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	119.1	0.36	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	227.1	0.34	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	2216	0.29	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	119.1	0.36	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)	3.19	8.39	-44.03	3	4	1	54	365.497	4	↓ MOL2 SDF SMILES Flexibase

36215689

Analogs

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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	487	0.34	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	5563	0.28	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	158	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	487	0.34	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	158.1	0.37	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	487	0.34	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	5563	0.28	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	158.1	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)	3.10	7.73	-43.45	3	4	1	54	351.47	3	↓ MOL2 SDF SMILES Flexibase

66074010

Analogs

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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	152	0.38	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	225	0.37	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	152	0.38	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	225	0.37	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.46	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	152	0.38	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	225	0.37	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.46	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)	5.15	11.22	-42.99	2	2	1	25	334.483	4	↓ MOL2 SDF SMILES Flexibase

66074011

Analogs

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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	454	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	123	0.39	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	26	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	454	0.36	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	123	0.39	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	26	0.42	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	454	0.36	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	123	0.39	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	26	0.42	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)	5.15	10.92	-39.43	2	2	1	25	334.483	4	↓ MOL2 SDF SMILES Flexibase

66074346

Analogs

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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	359	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	367	0.36	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	14	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	359	0.36	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	367	0.36	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	14	0.44	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	359	0.36	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	367	0.36	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	14	0.44	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)	5.15	10.97	-40.21	2	2	1	25	334.483	4	↓ MOL2 SDF SMILES Flexibase

66074819

Analogs

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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	800	0.33	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	390	0.35	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	47	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	800	0.33	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	390	0.35	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	47	0.39	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	800	0.33	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	390	0.35	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	47	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)	5.01	12	-42.98	2	2	1	25	348.51	4	↓ MOL2 SDF SMILES Flexibase

66074822

Analogs

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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	165	0.37	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	72	0.38	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	165	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	72	0.38	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	3	0.46	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	165	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	72	0.38	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	3	0.46	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)	5.01	12	-42.28	2	2	1	25	348.51	4	↓ MOL2 SDF SMILES Flexibase

66074824

Analogs

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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	183	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	323	0.35	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	16	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	183	0.36	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	323	0.35	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	16	0.42	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	183	0.36	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	323	0.35	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	16	0.42	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)	5.01	11.97	-43.06	2	2	1	25	348.51	4	↓ MOL2 SDF SMILES Flexibase

66157027

Analogs

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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)	5.01	11.74	-39.64	2	2	1	25	348.51	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86948
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 = 86948 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86948&filter.purchasability=annotated

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<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": "86948"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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