ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36880746

Analogs

14118318
14086170

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-aminocyclohexyl)-2,5-dichloro-thiophene-3-sulfonamide N-(4-aminocyclohexyl)-2,5-dichlo…

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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)	1.99	1.49	-49.76	4	4	1	74	330.282	3	↓ MOL2 SDF SMILES Flexibase

36880794

Analogs

44509152
14118318

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-[4-(methylamino)cyclohexyl]thiophene-3-sulfonamide 2,5-dichloro-N-[4-(methylamino)c…

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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)	2.90	3.41	-44.58	3	4	1	63	344.309	4	↓ MOL2 SDF SMILES Flexibase

36880836

Analogs

44509152
14118318

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-[4-(ethylamino)cyclohexyl]thiophene-3-sulfonamide 2,5-dichloro-N-[4-(ethylamino)cy…

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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)	3.28	4.03	-44.05	3	4	1	63	358.336	5	↓ MOL2 SDF SMILES Flexibase

36880873

Analogs

44509152
14118318

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-[4-(propylamino)cyclohexyl]thiophene-3-sulfonamide 2,5-dichloro-N-[4-(propylamino)c…

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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)	3.78	5.02	-44.59	3	4	1	63	372.363	6	↓ MOL2 SDF SMILES Flexibase

36965636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,5-dibromo-3-thienyl)sulfonylamino]cyclohexanecarboxylic 1-[(2,5-dibromo-3-thienyl)sulfon…

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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	4.98	-37.61	1	5	-1	86	446.162	4	↓ MOL2 SDF SMILES Flexibase

60561023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-cyclohexyl-thiophene-3-sulfonamide 2,5-dichloro-N-cyclohexyl-thioph…

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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)	4.10	4.18	-5.63	1	3	0	46	314.259	3	↓ MOL2 SDF SMILES Flexibase

70112667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 3-[[(1S,2R,4R)-2,4-dimethylcyclo…

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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)	2.56	5.8	-46.62	1	5	-1	86	316.424	4	↓ MOL2 SDF SMILES Flexibase

70112668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 3-[[(1S,2R,4S)-2,4-dimethylcyclo…

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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)	2.56	5.45	-47.13	1	5	-1	86	316.424	4	↓ MOL2 SDF SMILES Flexibase

70112669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 3-[[(1R,2R,4R)-2,4-dimethylcyclo…

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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)	2.56	5.71	-46.97	1	5	-1	86	316.424	4	↓ MOL2 SDF SMILES Flexibase

70112670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 3-[[(1R,2R,4S)-2,4-dimethylcyclo…

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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)	2.56	5.49	-47.15	1	5	-1	86	316.424	4	↓ MOL2 SDF SMILES Flexibase

70112671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-4-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 5-bromo-4-[[(1S,2R,4R)-2,4-dimet…

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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)	3.49	5.86	-46.07	1	5	-1	86	395.32	4	↓ MOL2 SDF SMILES Flexibase

70112672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-4-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 5-bromo-4-[[(1S,2R,4S)-2,4-dimet…

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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)	3.49	5.43	-46.93	1	5	-1	86	395.32	4	↓ MOL2 SDF SMILES Flexibase

70112673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-4-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 5-bromo-4-[[(1R,2R,4R)-2,4-dimet…

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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)	3.49	5.66	-47.05	1	5	-1	86	395.32	4	↓ MOL2 SDF SMILES Flexibase

70112674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-4-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 5-bromo-4-[[(1R,2R,4S)-2,4-dimet…

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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)	3.49	5.43	-46.87	1	5	-1	86	395.32	4	↓ MOL2 SDF SMILES Flexibase

70112679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 4-[[(1S,2R,4R)-2,4-dimethylcyclo…

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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)	2.56	5.2	-49.96	1	5	-1	86	316.424	4	↓ MOL2 SDF SMILES Flexibase

70112680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 4-[[(1S,2R,4S)-2,4-dimethylcyclo…

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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)	2.56	4.73	-51.01	1	5	-1	86	316.424	4	↓ MOL2 SDF SMILES Flexibase

70112681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 4-[[(1R,2R,4R)-2,4-dimethylcyclo…

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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)	2.56	4.89	-51.47	1	5	-1	86	316.424	4	↓ MOL2 SDF SMILES Flexibase

70112682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 4-[[(1R,2R,4S)-2,4-dimethylcyclo…

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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)	2.56	4.67	-51.37	1	5	-1	86	316.424	4	↓ MOL2 SDF SMILES Flexibase

70112703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,2S,4S)-2,4-dimethylcyclohexyl]sulfamoyl]-5-methyl-thiophene-2-carboxylic 4-[[(1R,2S,4S)-2,4-dimethylcyclo…

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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)	2.78	5.91	-53.82	1	5	-1	86	330.451	4	↓ MOL2 SDF SMILES Flexibase

70112704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,2S,4S)-2,4-dimethylcyclohexyl]sulfamoyl]-5-methyl-thiophene-2-carboxylic 4-[[(1S,2S,4S)-2,4-dimethylcyclo…

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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)	2.78	5.72	-55.33	1	5	-1	86	330.451	4	↓ MOL2 SDF SMILES Flexibase

70112705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,2S,4R)-2,4-dimethylcyclohexyl]sulfamoyl]-5-methyl-thiophene-2-carboxylic 4-[[(1R,2S,4R)-2,4-dimethylcyclo…

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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)	2.78	5.64	-55.3	1	5	-1	86	330.451	4	↓ MOL2 SDF SMILES Flexibase

70112706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]sulfamoyl]-5-methyl-thiophene-2-carboxylic 4-[[(1S,2S,4R)-2,4-dimethylcyclo…

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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)	2.78	5.5	-55.13	1	5	-1	86	330.451	4	↓ MOL2 SDF SMILES Flexibase

37251900

Analogs

53117738
53117739
53117743
53117746

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,3R)-3-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 3-[[(1S,3R)-3-methylcyclohexyl]s…

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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)	2.32	5	-47.04	1	5	-1	86	302.397	4	↓ MOL2 SDF SMILES Flexibase

37251902

Analogs

53117738
53117739
53117743
53117746

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,3S)-3-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 3-[[(1S,3S)-3-methylcyclohexyl]s…

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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)	2.32	5.22	-47.6	1	5	-1	86	302.397	4	↓ MOL2 SDF SMILES Flexibase

37251904

Analogs

53117738
53117739
53117743
53117746

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,3R)-3-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 3-[[(1R,3R)-3-methylcyclohexyl]s…

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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)	2.32	5.22	-47.47	1	5	-1	86	302.397	4	↓ MOL2 SDF SMILES Flexibase

37251906

Analogs

53117738
53117739
53117743
53117746

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,3S)-3-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic 3-[[(1R,3S)-3-methylcyclohexyl]s…

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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)	2.32	5.03	-46.82	1	5	-1	86	302.397	4	↓ MOL2 SDF SMILES Flexibase

37836889

Analogs

36133327
36133328
37370961

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[cyclohexyl(2-hydroxyethyl)sulfamoyl]thiophene-2-carboxylic 3-[cyclohexyl(2-hydroxyethyl)sul…

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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)	1.92	3.62	-45.78	1	6	-1	98	332.423	6	↓ MOL2 SDF SMILES Flexibase

49545116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-propylcyclohexyl)sulfamoyl]thiophene-2-carboxylic 3-[(4-propylcyclohexyl)sulfamoyl…

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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)	3.33	6.41	-46.55	1	5	-1	86	330.451	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 123548
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 = 123548 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=123548&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": "123548"        

    });
</script>

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