ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

28256979

Zinc Item 28256979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenyl)-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]acetamide 2-(3,4-dichlorophenyl)-N-[(5R,6S…

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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	5800	0.32	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	250	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	250	0.40	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	5800	0.32	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	250	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)	4.40	10.07	-45.66	2	3	1	34	356.317	3	↓ MOL2 SDF SMILES Flexibase

28257000

Zinc Item 28257000

Analogs

34595362
34595363
34595364
34595365

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-methyl-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 4-bromo-N-methyl-N-[(5R,6S)-4-me…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRK-4-E	Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic	Eukaryotes	670	0.39	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	17	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	670	0.39	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	17	0.49	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	670	0.39	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	17	0.49	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)	3.60	9.98	-44.71	1	3	1	25	366.323	2	↓ MOL2 SDF SMILES Flexibase

28257197

Zinc Item 28257197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]acetamide 2-(3,4-dichlorophenyl)-N-methyl-…

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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	87	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	87	0.41	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	87	0.41	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)	4.64	11.41	-39.02	1	3	1	25	370.344	3	↓ MOL2 SDF SMILES Flexibase

28257452

Zinc Item 28257452

Analogs

34986766

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 4-methoxy-N-[(5R,6S)-4-methyl-4-…

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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	2200	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	2200	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)	3.08	7.86	-42.89	2	4	1	43	303.426	3	↓ MOL2 SDF SMILES Flexibase

28257457

Zinc Item 28257457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 4-fluoro-N-[(5R,6S)-4-methyl-4-a…

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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)	3.19	8.59	-42.55	2	3	1	34	291.39	2	↓ MOL2 SDF SMILES Flexibase

28257651

Zinc Item 28257651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dichloro-N-[(5R,6S)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 3,4-dichloro-N-[(5R,6S)-4-methyl…

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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	210	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	210	0.42	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	210	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)	4.31	9.49	-39.92	2	3	1	34	342.29	2	↓ MOL2 SDF SMILES Flexibase

71494493

Zinc Item 71494493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-4-azaspiro[4.5]decane (3R)-3-methyl-4-azaspiro[4.5]decane

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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)	2.81	5.6	-29.61	2	1	1	17	154.277	0	↓ MOL2 SDF SMILES Flexibase

71494494

Zinc Item 71494494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-4-azaspiro[4.5]decane (3S)-3-methyl-4-azaspiro[4.5]decane

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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)	2.81	5.6	-29.23	2	1	1	17	154.277	0	↓ MOL2 SDF SMILES Flexibase

56738507

Zinc Item 56738507

Analogs

3990029

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(5S,6R)-4-methyl-4-azaspiro[4.5]decan-6-yl]benzamide 4-chloro-N-[(5S,6R)-4-methyl-4-a…

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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)	3.70	9.03	-39.58	2	3	1	34	307.845	2	↓ MOL2 SDF SMILES Flexibase

56738585

Zinc Item 56738585

Analogs

25443476
42965959

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromophenyl)-N-[(5S,6R)-4-methyl-4-azaspiro[4.5]decan-6-yl]acetamide 2-(4-bromophenyl)-N-[(5S,6R)-4-m…

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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)	3.92	9.8	-40.51	2	3	1	34	366.323	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11700
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 = 11700 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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