ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

56738607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dibromoBLAH dibromoBLAH

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	5020	0.34	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	7400	0.33	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	500	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	500	0.40	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	5020	0.34	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7400	0.33	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	500	0.40	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)	4.90	9.39	-3.57	0	1	0	3	421.176	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	11.78	-43.71	1	1	1	4	422.184	0	↓ MOL2 SDF SMILES Flexibase

56738609

Analogs

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Popular Name: difluoroBLAH difluoroBLAH

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	103	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	103	0.44	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	103	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)	3.81	10.66	-45.73	1	1	1	4	300.372	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	8.29	-5.17	0	1	0	3	299.364	0	↓ MOL2 SDF SMILES Flexibase

56738619

Analogs

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Popular Name: (acetoxyBLAHyl) (acetoxyBLAHyl)

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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	2900	0.28	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	220	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	220	0.33	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	2900	0.28	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	220	0.33	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)	3.54	13	-51.07	1	5	1	57	380.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	10.63	-13.97	0	5	0	56	379.456	4	↓ MOL2 SDF SMILES Flexibase

56738621

Analogs

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Popular Name: dimethoxyBLAH dimethoxyBLAH

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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	4040	0.31	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	160	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	160	0.40	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	4040	0.31	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	160	0.40	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)	2.68	9.14	-41.21	1	3	1	23	324.444	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	6.75	-6.13	0	3	0	22	323.436	2	↓ MOL2 SDF SMILES Flexibase

56738635

Analogs

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Popular Name: BLAHdiol BLAHdiol

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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	3800	0.34	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	7200	0.33	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	130	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	130	0.44	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	3800	0.34	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	7200	0.33	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	130	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)	2.81	4.86	-42.51	3	3	1	45	296.39	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	2.47	-6.88	2	3	0	44	295.382	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 163343
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 = 163343 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=163343&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": "163343"        

    });
</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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Activity (Go SEA)

Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results