ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53307556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	1.83	6.76	-20.27	0	4	0	54	345.461	5	↓ MOL2 SDF SMILES Flexibase

53307560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	1.83	5.99	-21.39	0	4	0	54	345.461	5	↓ MOL2 SDF SMILES Flexibase

53307562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	1.83	6.76	-21.19	0	4	0	54	345.461	5	↓ MOL2 SDF SMILES Flexibase

53307564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	1.83	5.98	-22.17	0	4	0	54	345.461	5	↓ MOL2 SDF SMILES Flexibase

56750839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(2,4,6-trimethylphenyl)methyl]acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	2.06	5.28	-18.36	1	4	0	63	341.498	5	↓ MOL2 SDF SMILES Flexibase

56750840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(2,4,6-trimethylphenyl)methyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	2.06	5.29	-19.2	1	4	0	63	341.498	5	↓ MOL2 SDF SMILES Flexibase

56762290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-chlorophenyl)propyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1S)-1-(3-chlorophenyl)propyl…

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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)	1.68	5.56	-19.67	1	4	0	63	361.916	6	↓ MOL2 SDF SMILES Flexibase

56762292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-chlorophenyl)propyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1R)-1-(3-chlorophenyl)propyl…

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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)	1.68	5.56	-19.83	1	4	0	63	361.916	6	↓ MOL2 SDF SMILES Flexibase

56762293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-chlorophenyl)propyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1S)-1-(3-chlorophenyl)propyl…

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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)	1.68	5.57	-20.72	1	4	0	63	361.916	6	↓ MOL2 SDF SMILES Flexibase

56762295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-chlorophenyl)propyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1R)-1-(3-chlorophenyl)propyl…

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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)	1.68	5.57	-20.66	1	4	0	63	361.916	6	↓ MOL2 SDF SMILES Flexibase

58325946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3,3-dimethyl-1-phenyl-butyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1S)-3,3-dimethyl-1-phenyl-bu…

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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)	2.12	6.35	-18.45	1	4	0	63	369.552	7	↓ MOL2 SDF SMILES Flexibase

58325949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3,3-dimethyl-1-phenyl-butyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1S)-3,3-dimethyl-1-phenyl-bu…

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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)	2.12	6.34	-19.45	1	4	0	63	369.552	7	↓ MOL2 SDF SMILES Flexibase

58325952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-3,3-dimethyl-1-phenyl-butyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1R)-3,3-dimethyl-1-phenyl-bu…

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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)	2.12	6.32	-19.13	1	4	0	63	369.552	7	↓ MOL2 SDF SMILES Flexibase

62999859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(1S)-2-hydroxy-1-phenyl-ethyl]acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	0.41	1.26	-19	2	5	0	83	329.443	6	↓ MOL2 SDF SMILES Flexibase

62999860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(1R)-2-hydroxy-1-phenyl-ethyl]acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	0.41	1.26	-18.91	2	5	0	83	329.443	6	↓ MOL2 SDF SMILES Flexibase

62999861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(1S)-2-hydroxy-1-phenyl-ethyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	0.41	1.27	-19.75	2	5	0	83	329.443	6	↓ MOL2 SDF SMILES Flexibase

62999862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(1R)-2-hydroxy-1-phenyl-ethyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	0.41	1.27	-19.79	2	5	0	83	329.443	6	↓ MOL2 SDF SMILES Flexibase

54976976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-chlorophenyl)propyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1S)-1-(4-chlorophenyl)propyl…

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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)	1.70	5.57	-18.77	1	4	0	63	361.916	6	↓ MOL2 SDF SMILES Flexibase

54976977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-chlorophenyl)propyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1R)-1-(4-chlorophenyl)propyl…

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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)	1.70	5.57	-18.89	1	4	0	63	361.916	6	↓ MOL2 SDF SMILES Flexibase

54976978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-chlorophenyl)propyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1S)-1-(4-chlorophenyl)propyl…

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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)	1.70	5.58	-19.71	1	4	0	63	361.916	6	↓ MOL2 SDF SMILES Flexibase

54976979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-chlorophenyl)propyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-acetamide N-[(1R)-1-(4-chlorophenyl)propyl…

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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)	1.70	5.58	-19.67	1	4	0	63	361.916	6	↓ MOL2 SDF SMILES Flexibase

65538776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1S)-1-phenylethyl]acetamide 2-[(3R)-1,1-dioxothiolan-3-yl]su…

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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)	1.67	6.69	-19.67	0	4	0	54	327.471	5	↓ MOL2 SDF SMILES Flexibase

65538779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1S)-1-phenylethyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	1.67	6.69	-20.65	0	4	0	54	327.471	5	↓ MOL2 SDF SMILES Flexibase

65538784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-phenylethyl]acetamide 2-[(3S)-1,1-dioxothiolan-3-yl]su…

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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)	1.67	5.91	-21.78	0	4	0	54	327.471	5	↓ MOL2 SDF SMILES Flexibase

42011628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-isopropyl-acetamide N-benzyl-2-[(3R)-1,1-dioxothiola…

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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)	1.78	6.89	-19.14	0	4	0	54	341.498	6	↓ MOL2 SDF SMILES Flexibase

42011631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-isopropyl-acetamide N-benzyl-2-[(3S)-1,1-dioxothiola…

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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)	1.78	6.9	-20.18	0	4	0	54	341.498	6	↓ MOL2 SDF SMILES Flexibase

42035149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-dimethylaminophenyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-ethyl-acetamide N-[(4-dimethylaminophenyl)methyl…

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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)	1.58	7.04	-20.28	0	5	0	58	370.54	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	7.82	-93.45	1	5	0	59	371.548	7	↓ MOL2 SDF SMILES Flexibase

42035151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-dimethylaminophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-ethyl-acetamide N-[(4-dimethylaminophenyl)methyl…

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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)	1.58	7.04	-21.28	0	5	0	58	370.54	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	7.83	-95.04	1	5	0	59	371.548	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29725
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 = 29725 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29725&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', {
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