ZINC 12

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ZINC Item

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49241257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(2-methoxyphenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(2-methoxyphenyl)et…

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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)	3.25	7	-11.62	1	4	0	42	274.364	4	↓ MOL2 SDF SMILES Flexibase

49241259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(2-methoxyphenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(2-methoxyphenyl)et…

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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)	3.25	7.02	-11.61	1	4	0	42	274.364	4	↓ MOL2 SDF SMILES Flexibase

49241531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(o-tolyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(o-tolyl)ethyl]-5-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)	3.64	8.1	-10.26	1	3	0	32	258.365	3	↓ MOL2 SDF SMILES Flexibase

49241533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(o-tolyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(o-tolyl)ethyl]-5-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)	3.64	8.12	-10.23	1	3	0	32	258.365	3	↓ MOL2 SDF SMILES Flexibase

49241537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(3-chlorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(3-chlorophenyl)eth…

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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)	3.90	8.15	-10.72	1	3	0	32	278.783	3	↓ MOL2 SDF SMILES Flexibase

49241539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(3-chlorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(3-chlorophenyl)eth…

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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)	3.90	8.17	-10.76	1	3	0	32	278.783	3	↓ MOL2 SDF SMILES Flexibase

49242091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(3-methoxyphenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(3-methoxyphenyl)et…

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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)	3.27	6.94	-11.99	1	4	0	42	274.364	4	↓ MOL2 SDF SMILES Flexibase

49242093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(3-methoxyphenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(3-methoxyphenyl)et…

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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)	3.27	6.96	-12.02	1	4	0	42	274.364	4	↓ MOL2 SDF SMILES Flexibase

49242137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(2,6-difluorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(2,6-difluorophenyl…

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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)	3.47	7.7	-11.27	1	3	0	32	280.318	3	↓ MOL2 SDF SMILES Flexibase

49242139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(2,6-difluorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(2,6-difluorophenyl…

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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)	3.47	7.71	-11.23	1	3	0	32	280.318	3	↓ MOL2 SDF SMILES Flexibase

49242489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(1S)-2-(3-chlorophenyl)-1-methyl-ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(1S)-2-(3-chloropheny…

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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)	4.22	9.16	-11.68	1	3	0	32	292.81	3	↓ MOL2 SDF SMILES Flexibase

49242491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(1R)-2-(3-chlorophenyl)-1-methyl-ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(1R)-2-(3-chloropheny…

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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)	4.22	9.16	-9.97	1	3	0	32	292.81	3	↓ MOL2 SDF SMILES Flexibase

49242650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(2R)-2-methoxy-2-phenyl-ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(2R)-2-methoxy-2-phen…

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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)	3.00	6.81	-10.5	1	4	0	42	274.364	4	↓ MOL2 SDF SMILES Flexibase

49242652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(2S)-2-methoxy-2-phenyl-ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(2S)-2-methoxy-2-phen…

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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)	3.00	6.72	-10.53	1	4	0	42	274.364	4	↓ MOL2 SDF SMILES Flexibase

49242677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(1S)-2-(2-fluorophenyl)-1-methyl-ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(1S)-2-(2-fluoropheny…

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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)	3.69	8.62	-12.92	1	3	0	32	276.355	3	↓ MOL2 SDF SMILES Flexibase

49242679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(1R)-2-(2-fluorophenyl)-1-methyl-ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(1R)-2-(2-fluoropheny…

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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)	3.69	8.83	-9.62	1	3	0	32	276.355	3	↓ MOL2 SDF SMILES Flexibase

49242710

Analogs

34948149
34948151

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(2,6-dichlorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(2,6-dichlorophenyl…

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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)	4.50	8.49	-10.18	1	3	0	32	313.228	3	↓ MOL2 SDF SMILES Flexibase

49242712

Analogs

34948149
34948151

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(2,6-dichlorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(2,6-dichlorophenyl…

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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)	4.50	8.51	-10.14	1	3	0	32	313.228	3	↓ MOL2 SDF SMILES Flexibase

49243110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(5-bromo-2-fluoro-phenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(5-bromo-2-fluoro-p…

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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)	4.14	8.3	-10.51	1	3	0	32	341.224	3	↓ MOL2 SDF SMILES Flexibase

49243112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(5-bromo-2-fluoro-phenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(5-bromo-2-fluoro-p…

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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)	4.14	8.32	-10.43	1	3	0	32	341.224	3	↓ MOL2 SDF SMILES Flexibase

49285168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(3,5-dichlorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(3,5-dichlorophenyl…

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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)	4.53	8.65	-10.41	1	3	0	32	313.228	3	↓ MOL2 SDF SMILES Flexibase

49285171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(3,5-dichlorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(3,5-dichlorophenyl…

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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)	4.53	8.67	-10.42	1	3	0	32	313.228	3	↓ MOL2 SDF SMILES Flexibase

49340378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(1S)-2-(4-bromophenyl)-1-methyl-ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(1S)-2-(4-bromophenyl…

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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)	4.38	9.28	-10.87	1	3	0	32	337.261	3	↓ MOL2 SDF SMILES Flexibase

49340379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(1R)-2-(4-bromophenyl)-1-methyl-ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(1R)-2-(4-bromophenyl…

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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)	4.38	9.27	-10.96	1	3	0	32	337.261	3	↓ MOL2 SDF SMILES Flexibase

49340450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(1R)-1-methyl-2-(o-tolyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(1R)-1-methyl-2-(o-to…

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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)	3.97	8.99	-10.66	1	3	0	32	272.392	3	↓ MOL2 SDF SMILES Flexibase

49340451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[(1S)-1-methyl-2-(o-tolyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[(1S)-1-methyl-2-(o-to…

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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)	3.97	9.05	-10.44	1	3	0	32	272.392	3	↓ MOL2 SDF SMILES Flexibase

49397444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-N-[2-(2-chlorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1S,4R)-N-[2-(2-chlorophenyl)eth…

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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)	3.87	8.06	-10.74	1	3	0	32	278.783	3	↓ MOL2 SDF SMILES Flexibase

49397446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-N-[2-(2-chlorophenyl)ethyl]-5-azabicyclo[2.2.1]heptane-5-carboxamide (1R,4S)-N-[2-(2-chlorophenyl)eth…

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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)	3.87	8.07	-10.67	1	3	0	32	278.783	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545545
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 = 545545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545545&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": "545545"        

    });
</script>

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