ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6728265

Analogs

4191242
4191245

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-bromophenyl)-3,9,9-trimethyl-8,10-dioxaspiro[5.5]undec-2-ene-7,11-dione 5-(4-bromophenyl)-3,9,9-trimethy…

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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)	6.07	2.65	-5.6	0	4	0	52	379.25	1	↓ MOL2 SDF SMILES Flexibase

6728266

Analogs

4191242
4191245

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-bromophenyl)-3,9,9-trimethyl-8,10-dioxaspiro[5.5]undec-2-ene-7,11-dione 5-(4-bromophenyl)-3,9,9-trimethy…

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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)	6.07	2.64	-5.58	0	4	0	52	379.25	1	↓ MOL2 SDF SMILES Flexibase

13409765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-hydroxypropylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione 5-[(3-hydroxypropylamino)methyle…

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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)	0.57	0.08	-11.33	1	6	0	85	229.232	4	↓ MOL2 SDF SMILES Flexibase

58569534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6,6-dimethyl-2-(2-nitrophenyl)-1,5,7-trioxaspiro[2.5]octane-4,8-dione (2S)-6,6-dimethyl-2-(2-nitrophen…

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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)	2.09	6.88	-12.14	0	8	0	111	293.231	2	↓ MOL2 SDF SMILES Flexibase

1385272

Analogs

34539455
34577883

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-5-(2-methyl-2-adamantyl)-1,3-dioxane-4,6-dione 2,2-dimethyl-5-(2-methyl-2-adama…

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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)	4.46	2.58	-6.02	0	4	0	52	292.375	1	↓ MOL2 SDF SMILES Flexibase

1386306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-5-(2-indanyl)-1,3-dioxone-4,6-dione 2,2-dimethyl-5-(2-indanyl)-1,3-d…

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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	2.39	-7.65	0	4	0	53	246.262	0	↓ MOL2 SDF SMILES Flexibase

14554506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: piperazine, 1-[3-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]benzoyl]-4-methyl- piperazine, 1-[3-[[(2,2-dimethyl…

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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)	1.46	8.51	-60.81	1	8	0	90	374.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.88	-11.86	0	8	0	89	373.409	3	↓ MOL2 SDF SMILES Flexibase

52513518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yliden)methyl]amino}-5-methylbenzenecarboxylic acid 2-{[(2,2-dimethyl-4,6-dioxo-1,3-…

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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)	3.10	8.4	-62.16	0	7	0	105	304.278	3	↓ MOL2 SDF SMILES Flexibase

66323395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Digam Digam

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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)	0.72	4.94	-16.18	0	7	0	105	256.234	5	↓ MOL2 SDF SMILES Flexibase

64531871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(3-chlorophenyl)-8,8-dimethyl-4-(5-methyl-2-furyl)-3-phenyl-7,9-dioxa-1,2-diazaspiro[4.5]dec- (4S)-1-(3-chlorophenyl)-8,8-dime…

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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)	5.58	13.79	-16.7	0	7	0	81	464.905	3	↓ MOL2 SDF SMILES Flexibase

64531874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(3-chlorophenyl)-8,8-dimethyl-4-(5-methyl-2-furyl)-3-phenyl-7,9-dioxa-1,2-diazaspiro[4.5]dec- (4R)-1-(3-chlorophenyl)-8,8-dime…

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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)	5.58	13.77	-16.75	0	7	0	81	464.905	3	↓ MOL2 SDF SMILES Flexibase

55104881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}benzoic acid 2-{[(2,2-dimethyl-4,6-dioxo-1,3-…

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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)	2.67	7.74	-62.82	0	7	0	105	290.251	3	↓ MOL2 SDF SMILES Flexibase

55107121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)methylene]-5-methyl-2-(p-tolyl)pyrazol-3-one (4E)-4-[(4-hydroxy-2,2-dimethyl-…

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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	8.99	-13.24	0	7	0	88	342.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	8.67	-40.68	0	7	-1	93	341.343	2	↓ MOL2 SDF SMILES Flexibase

66184572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dioxane-4,6-dione, 5-[[[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]amino]methylene]-2,2-dimethyl- 1,3-dioxane-4,6-dione, 5-[[[[3-m…

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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)	3.63	8.69	-12.34	0	7	0	83	377.437	8	↓ MOL2 SDF SMILES Flexibase

66184788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dioxane-4,6-dione, 5-[[[(3-methoxy-4-propoxyphenyl)methyl]amino]methylene]-2,2-dimethyl- 1,3-dioxane-4,6-dione, 5-[[[(3-m…

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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	7.39	-12.53	0	7	0	83	349.383	7	↓ MOL2 SDF SMILES Flexibase

66185167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetamide, N-[5-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]-2-methylphenyl]- acetamide, N-[5-[[(2,2-dimethyl-…

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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)	2.22	6.57	-17.69	1	7	0	94	318.329	3	↓ MOL2 SDF SMILES Flexibase

66197416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenepropanamide, 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]-N-methyl- benzenepropanamide, 4-[[(2,2-dim…

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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)	2.43	6.55	-14.58	1	7	0	94	332.356	5	↓ MOL2 SDF SMILES Flexibase

66197789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, 3-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]-N-phenyl- benzamide, 3-[[(2,2-dimethyl-4,6…

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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)	3.50	8.8	-18.08	1	7	0	94	366.373	4	↓ MOL2 SDF SMILES Flexibase

66198313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzamide, N-[4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]-2-methylphenyl]- benzamide, N-[4-[[(2,2-dimethyl-…

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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	9.69	-15	1	7	0	94	380.4	4	↓ MOL2 SDF SMILES Flexibase

66200367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenesulfonamide, 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]-N-(3-methoxypyrazinyl)- benzenesulfonamide, 4-[[(2,2-dim…

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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	2.69	-27.7	0	11	0	148	433.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	2.86	-17.6	1	11	0	146	434.43	6	↓ MOL2 SDF SMILES Flexibase

66200543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenesulfonamide, 4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]-N-(6-methoxy-4-pyrimidinyl)- benzenesulfonamide, 4-[[(2,2-dim…

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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	4.28	-20.04	0	11	0	148	433.422	6	↓ MOL2 SDF SMILES Flexibase

66200975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenesulfonamide, 4-[[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino]methyl]- benzenesulfonamide, 4-[[[(2,2-di…

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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)	1.02	1.43	-15.91	2	8	0	125	340.357	4	↓ MOL2 SDF SMILES Flexibase

66201922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dioxane-4,6-dione, 5-[[(2-bromo-4-methylphenyl)amino]methylene]-2,2-dimethyl- 1,3-dioxane-4,6-dione, 5-[[(2-br…

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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)	3.81	8.19	-10.05	0	5	0	65	340.173	2	↓ MOL2 SDF SMILES Flexibase

38139080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)azo]benzoic 2-[(4-hydroxy-2,2-dimethyl-6-oxo…

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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)	2.57	5.82	-28.03	0	8	0	117	291.239	3	↓ MOL2 SDF SMILES Flexibase

38139162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-2,2-dimethyl-5-(2-nitrophenyl)azo-1,3-dioxin-4-one 6-hydroxy-2,2-dimethyl-5-(2-nitr…

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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)	2.44	5.97	-16.45	0	9	0	123	293.235	3	↓ MOL2 SDF SMILES Flexibase

38573586

Analogs

38573587

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-pentamethylspiro[1,3-dioxane-5,BLAH-BLAH]-4,6-dione 2,2-pentamethylspiro[1,3-dioxane…

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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)	5.09	13.39	-25.68	1	6	1	70	435.544	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	13	-12.73	0	6	0	69	434.536	0	↓ MOL2 SDF SMILES Flexibase

38573587

Analogs

38573586

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-pentamethylspiro[1,3-dioxane-5,BLAH-BLAH]-4,6-dione 2,2-pentamethylspiro[1,3-dioxane…

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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)	5.09	14.13	-25.82	1	6	1	70	435.544	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	13.73	-12.43	0	6	0	69	434.536	0	↓ MOL2 SDF SMILES Flexibase

49581250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxy-benzoic 4-[(2,2-dimethyl-4,6-dioxo-1,3-d…

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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)	2.54	5.38	-51.18	1	8	0	125	306.25	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3581
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 = 3581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3581&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": "3581"        

    });
</script>

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