ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53359234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-2-(p-tolylsulfonyl)propanamide (2S)-N-cyclohexyl-2-(p-tolylsulf…

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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)	2.63	5.45	-18.05	1	4	0	63	309.431	4	↓ MOL2 SDF SMILES Flexibase

53359236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-2-(p-tolylsulfonyl)propanamide (2R)-N-cyclohexyl-2-(p-tolylsulf…

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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)	2.63	5.78	-17.83	1	4	0	63	309.431	4	↓ MOL2 SDF SMILES Flexibase

53359272

Analogs

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Popular Name: (2S)-2-(4-chlorophenyl)sulfonyl-N-cyclohexyl-propanamide (2S)-2-(4-chlorophenyl)sulfonyl-…

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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)	2.86	5.29	-16.93	1	4	0	63	329.849	4	↓ MOL2 SDF SMILES Flexibase

53359274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chlorophenyl)sulfonyl-N-cyclohexyl-propanamide (2R)-2-(4-chlorophenyl)sulfonyl-…

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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)	2.86	5.63	-16.67	1	4	0	63	329.849	4	↓ MOL2 SDF SMILES Flexibase

61304106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,5-dimethylphenyl)sulfonyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide (2R)-2-(2,5-dimethylphenyl)sulfo…

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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	6.82	-18.48	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

61304264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-(2,5-dimethylphenyl)sulfonyl-N-ethyl-acetamide N-cyclohexyl-2-(2,5-dimethylphen…

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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	8.11	-19.15	0	4	0	54	337.485	5	↓ MOL2 SDF SMILES Flexibase

69051038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide (2S)-2-(2,5-dimethylphenyl)sulfo…

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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	7.42	-18.37	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

69051040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,5-dimethylphenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide (2R)-2-(2,5-dimethylphenyl)sulfo…

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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	7.21	-18	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

69051042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide (2S)-2-(2,5-dimethylphenyl)sulfo…

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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	7.04	-19.1	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

69051059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(2,5-dimethylphenyl)sulfonyl-acetamide N-[(1R,2S,3S)-2,3-dimethylcycloh…

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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)	3.56	6.38	-19.13	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

69051062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(2,5-dimethylphenyl)sulfonyl-acetamide N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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)	3.56	6.55	-19.31	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

69051064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,5-dimethylphenyl)sulfonyl-acetamide N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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)	3.56	7.19	-18.57	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

69051066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,5-dimethylphenyl)sulfonyl-acetamide N-[(1S,2S,3R)-2,3-dimethylcycloh…

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Activity (Go SEA)

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)	3.56	6.78	-19.31	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

65521531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-methoxyphenyl)sulfonyl-acetamide N-[(1S,2R,3S)-2,3-dimethylcycloh…

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Activity (Go SEA)

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)	2.75	5.53	-19.56	1	5	0	72	339.457	5	↓ MOL2 SDF SMILES Flexibase

67736874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyphenyl)sulfonyl-acetamide N-[(1S,2R,3R)-2,3-dimethylcycloh…

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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)	2.75	4.73	-20.13	1	5	0	72	339.457	5	↓ MOL2 SDF SMILES Flexibase

67736876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyphenyl)sulfonyl-acetamide N-[(1R,2R,3R)-2,3-dimethylcycloh…

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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)	2.75	4.9	-20.29	1	5	0	72	339.457	5	↓ MOL2 SDF SMILES Flexibase

67736878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-methoxyphenyl)sulfonyl-acetamide N-[(1R,2R,3S)-2,3-dimethylcycloh…

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Activity (Go SEA)

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)	2.75	5.13	-20.26	1	5	0	72	339.457	5	↓ MOL2 SDF SMILES Flexibase

67737050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methoxyphenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]propanamide (2R)-2-(2-methoxyphenyl)sulfonyl…

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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)	2.87	6.2	-19.22	1	5	0	72	339.457	5	↓ MOL2 SDF SMILES Flexibase

67737052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methoxyphenyl)sulfonyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide (2R)-2-(2-methoxyphenyl)sulfonyl…

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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)	2.87	5.81	-19.87	1	5	0	72	339.457	5	↓ MOL2 SDF SMILES Flexibase

67737054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]propanamide (2R)-2-(2-methoxyphenyl)sulfonyl…

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Activity (Go SEA)

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)	2.87	5.81	-19.92	1	5	0	72	339.457	5	↓ MOL2 SDF SMILES Flexibase

67737056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methoxyphenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide (2R)-2-(2-methoxyphenyl)sulfonyl…

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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)	2.87	6.2	-19.43	1	5	0	72	339.457	5	↓ MOL2 SDF SMILES Flexibase

67737060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyphenyl)sulfonyl-propanamide (2R)-N-[(1S,2R,3R)-2,3-dimethylc…

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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)	3.11	5.88	-19.64	1	5	0	72	353.484	5	↓ MOL2 SDF SMILES Flexibase

67737062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-methoxyphenyl)sulfonyl-propanamide (2R)-N-[(1S,2R,3S)-2,3-dimethylc…

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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)	3.11	6.68	-18.97	1	5	0	72	353.484	5	↓ MOL2 SDF SMILES Flexibase

67737064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyphenyl)sulfonyl-propanamide (2R)-N-[(1R,2R,3R)-2,3-dimethylc…

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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)	3.11	6.05	-19.86	1	5	0	72	353.484	5	↓ MOL2 SDF SMILES Flexibase

67737066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-methoxyphenyl)sulfonyl-propanamide (2R)-N-[(1R,2R,3S)-2,3-dimethylc…

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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)	3.11	6.27	-19.78	1	5	0	72	353.484	5	↓ MOL2 SDF SMILES Flexibase

67746718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(m-tolylsulfonyl)propanamide (2S)-N-[(1R,2S,3S)-2,3-dimethylc…

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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)	3.09	6.37	-17.82	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

67746720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(m-tolylsulfonyl)propanamide (2R)-N-[(1R,2S,3S)-2,3-dimethylc…

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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)	3.09	6.71	-17.46	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

67746722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(m-tolylsulfonyl)propanamide (2S)-N-[(1S,2S,3S)-2,3-dimethylc…

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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)	3.09	6.54	-17.99	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

67746724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(m-tolylsulfonyl)propanamide (2R)-N-[(1S,2S,3S)-2,3-dimethylc…

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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)	3.09	6.87	-17.62	1	4	0	63	337.485	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 50796
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 = 50796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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', {
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