ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11816988

Analogs

11816989

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-methyl-1-(o-tolyl)pyrazol-4-yl]ethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[(1R)-1-[5-methyl-1-(o-tolyl)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)	3.47	2.42	-19.37	1	8	0	98	377.404	4	↓ MOL2 SDF SMILES Flexibase

11816989

Analogs

11816988

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-methyl-1-(o-tolyl)pyrazol-4-yl]ethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[(1S)-1-[5-methyl-1-(o-tolyl)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)	3.47	2.45	-19.35	1	8	0	98	377.404	4	↓ MOL2 SDF SMILES Flexibase

11821073

Analogs

11821074

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[(4-isopropylphenyl)amino]-1-piperidyl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone [(3R)-3-[(4-isopropylphenyl)amin…

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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)	4.85	0.62	-17.49	1	7	0	84	380.448	4	↓ MOL2 SDF SMILES Flexibase

11821074

Analogs

11821073

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(4-isopropylphenyl)amino]-1-piperidyl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone [(3S)-3-[(4-isopropylphenyl)amin…

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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)	4.85	0.66	-15.64	1	7	0	84	380.448	4	↓ MOL2 SDF SMILES Flexibase

11839136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-ethyl-2H-pyrazol-3-yl)-1-piperidyl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone [4-(4-ethyl-2H-pyrazol-3-yl)-1-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)	2.26	-0.1	-19.54	1	8	0	100	341.371	3	↓ MOL2 SDF SMILES Flexibase

11983314

Analogs

11983319

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S)-1-[1-(1-oxido2,1,3-benzoxadiazol-1-ium-5-carbonyl)-4-piperidyl]-2-phenyl-ethyl]thio N-methyl-N-[(1S)-1-[1-(1-oxido2,…

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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)	4.33	2.67	-24.94	0	8	0	92	490.585	6	↓ MOL2 SDF SMILES Flexibase

11983319

Analogs

11983314

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R)-1-[1-(1-oxido2,1,3-benzoxadiazol-1-ium-5-carbonyl)-4-piperidyl]-2-phenyl-ethyl]thio N-methyl-N-[(1R)-1-[1-(1-oxido2,…

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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)	4.33	2.44	-21.67	0	8	0	92	490.585	6	↓ MOL2 SDF SMILES Flexibase

12004090

Analogs

12004098

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-c N-[(4S)-1-(3,5-dimethylphenyl)-4…

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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)	3.43	1.56	-22.33	1	8	0	98	403.442	3	↓ MOL2 SDF SMILES Flexibase

12004098

Analogs

12004090

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-c N-[(4R)-1-(3,5-dimethylphenyl)-4…

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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)	3.43	1.57	-22.45	1	8	0	98	403.442	3	↓ MOL2 SDF SMILES Flexibase

12034481

Analogs

12034482

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2R)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1-oxido-2,1,3-benzoxadiazo N-[2-[(2R)-8-methoxy-2-methyl-3,…

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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)	2.72	0.04	-69.26	2	9	1	103	399.427	5	↓ MOL2 SDF SMILES Flexibase

12034482

Analogs

12034481

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1-oxido-2,1,3-benzoxadiazo N-[2-[(2S)-8-methoxy-2-methyl-3,…

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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)	2.72	0.05	-69.18	2	9	1	103	399.427	5	↓ MOL2 SDF SMILES Flexibase

36533062

Analogs

5224490

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]aniline N-[(3-oxido-2,1,3-benzoxadiazol-…

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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)	4.66	7.39	-16.51	1	6	0	76	254.249	3	↓ MOL2 SDF SMILES Flexibase

36533730

Analogs

162841

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]thiourea 1-(4-fluorophenyl)-3-[(3-oxido-2…

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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)	3.38	8.58	-22.96	2	7	0	88	331.332	5	↓ MOL2 SDF SMILES Flexibase

3940879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-7-oxido-8-oxa-9-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,9-tetraene-4-carboxamide N-butyl-7-oxido-8-oxa-9-aza-7-az…

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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)	2.46	0.6	-20.42	1	6	0	80	235.243	4	↓ MOL2 SDF SMILES Flexibase

3940880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-hexyl-7-oxido-8-oxa-9-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,9-tetraene-4-carboxamide N-hexyl-7-oxido-8-oxa-9-aza-7-az…

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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)	3.48	0.84	-20.5	1	6	0	80	263.297	6	↓ MOL2 SDF SMILES Flexibase

66058870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)vinyl]benzoic 4-[(Z)-2-(3-oxido-2,1,3-benzoxad…

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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)	4.30	9.07	-85.59	0	6	-1	92	281.247	3	↓ MOL2 SDF SMILES Flexibase

66058871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	1.81	2.74	-19.99	1	8	0	102	236.187	3	↓ MOL2 SDF SMILES Flexibase

66058872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyethyl)-3-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]urea 1-(2-methoxyethyl)-3-[(E)-(3-oxi…

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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)	1.60	2.12	-22.14	2	9	0	114	279.256	5	↓ MOL2 SDF SMILES Flexibase

66058873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylsulfanyl]ethanol 2-[(3-oxido-2,1,3-benzoxadiazol-…

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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	3.45	-19.12	1	5	0	72	226.257	4	↓ MOL2 SDF SMILES Flexibase

40972264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-1-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methanimine N-tert-butyl-1-(3-oxido-2,1,3-be…

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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)	1.29	5.82	-19.79	0	6	0	80	235.243	2	↓ MOL2 SDF SMILES Flexibase

67472748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[2-(5-amino-1,3,4-thiadiazol-2…

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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)	0.76	2.48	-26.9	3	9	0	132	306.307	4	↓ MOL2 SDF SMILES Flexibase

67472793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[[2-(2-methylimidazol-1-yl)phe…

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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)	2.01	8.21	-21.62	1	8	0	98	349.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	8.68	-49.89	2	8	1	100	350.358	4	↓ MOL2 SDF SMILES Flexibase

67515201

Analogs

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Popular Name: N-[2-[(4-methyl-2-pyridyl)amino]ethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-[2-[(4-methyl-2-pyridyl)amino]…

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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)	2.01	5.33	-54.03	3	8	1	107	314.325	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.86	-23.14	2	8	0	106	313.317	5	↓ MOL2 SDF SMILES Flexibase

67725822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-methoxyphenoxy)azetidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone [3-(2-methoxyphenoxy)azetidin-1-…

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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)	1.94	6.73	-18.91	0	8	0	90	341.323	4	↓ MOL2 SDF SMILES Flexibase

67739587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-9-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-carbonyl)-2,5,9-triazaspiro[5.5]undecan-1-one 5-methyl-9-(1-oxido-2,1,3-benzox…

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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)	0.26	4.26	-62.99	2	9	1	105	346.367	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	2.09	-18.39	1	9	0	104	345.359	1	↓ MOL2 SDF SMILES Flexibase

67739933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-isopropyl-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-allyl-N-isopropyl-1-oxido-2,1,…

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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	6.59	-16.46	0	6	0	72	261.281	4	↓ MOL2 SDF SMILES Flexibase

67934571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-oxido-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide N-methyl-1-oxido-N-[(4-propyl-1,…

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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)	0.70	8.57	-21.64	0	9	0	103	316.321	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 49694
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 = 49694 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49694&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": "49694"        

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