ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

46672502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(isopropylcarbamoylamino)benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.19	4.99	-21.11	3	7	0	89	369.421	5	↓ MOL2 SDF SMILES Flexibase

23918283

Analogs

16495621
16495624
16709398

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]terephthalamide N-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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)	2.16	4.73	-21.96	3	6	0	91	354.406	5	↓ MOL2 SDF SMILES Flexibase

23918286

Analogs

16495621
16495624
16709398

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]terephthalamide N-[(1S)-1-(2,3-dihydro-1,4-benzo…

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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)	2.16	4.42	-21.92	3	6	0	91	354.406	5	↓ MOL2 SDF SMILES Flexibase

57972653

Analogs

8272590
8276424
8331720
8210133

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-2-nitro-benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	1.95	7.3	-15.42	1	9	0	112	388.376	7	↓ MOL2 SDF SMILES Flexibase

58328327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-ethyl]terephthalamide N1-[1-(2,3-dihydro-1,4-benzodiox…

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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)	1.86	3.85	-13.6	3	6	0	91	340.379	4	↓ MOL2 SDF SMILES Flexibase

58347932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(isopropylcarbamoylamino)benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.17	5.4	-13.42	3	7	0	89	369.421	5	↓ MOL2 SDF SMILES Flexibase

14227398

Analogs

23481766
6288772

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4-trimethoxy-benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.41	6.07	-14.96	1	7	0	75	359.378	6	↓ MOL2 SDF SMILES Flexibase

14232573

Analogs

36622437
36733240
46846427
6548132
4866464

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-3-methoxy-benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.06	5.92	-13.17	1	6	0	66	343.379	6	↓ MOL2 SDF SMILES Flexibase

14239450

Analogs

39549579

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzamide 3-acetamido-N-(2,3-dihydro-1,4-b…

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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)	1.23	4.66	-20.52	2	6	0	77	326.352	4	↓ MOL2 SDF SMILES Flexibase

14241517

Analogs

14241518

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]-3-methylsulfonyl-benzamide N-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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)	2.19	5.56	-19.96	1	6	0	82	389.473	5	↓ MOL2 SDF SMILES Flexibase

14241518

Analogs

14241517

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]-3-methylsulfonyl-benzamide N-[(1S)-1-(2,3-dihydro-1,4-benzo…

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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)	2.19	5.47	-20.31	1	6	0	82	389.473	5	↓ MOL2 SDF SMILES Flexibase

14241547

Analogs

14241548

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]-3-methylsulfonyl-benzamide 4-chloro-N-[(1R)-1-(2,3-dihydro-…

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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)	3.26	5.83	-19.78	1	6	0	82	423.918	5	↓ MOL2 SDF SMILES Flexibase

14241548

Analogs

14241547

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]-3-methylsulfonyl-benzamide 4-chloro-N-[(1S)-1-(2,3-dihydro-…

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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)	3.26	5.63	-18.91	1	6	0	82	423.918	5	↓ MOL2 SDF SMILES Flexibase

14250891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzamide 2,5-dichloro-N-(2,3-dihydro-1,4-…

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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)	3.32	6.82	-9.34	1	4	0	48	338.19	3	↓ MOL2 SDF SMILES Flexibase

68919389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]-5-fluoro-2-nitro-benzamide N-[(1R)-1-(2,3-dihydro-1,4-benzo…

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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)	3.39	9.32	-15.42	1	7	0	93	374.368	5	↓ MOL2 SDF SMILES Flexibase

69101731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-nitro-benzamide 4-bromo-N-(2,3-dihydro-1,4-benzo…

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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)	2.73	6.94	-15.31	1	7	0	93	393.193	4	↓ MOL2 SDF SMILES Flexibase

69176004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-N,4-dimethyl-benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.72	5.98	-12.85	1	5	0	59	313.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.85	-60.89	0	5	-1	62	312.345	3	↓ MOL2 SDF SMILES Flexibase

69176254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-benzamide 2-bromo-N-(2,3-dihydro-1,4-benzo…

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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)	2.60	7.43	-14.45	0	5	0	48	392.249	4	↓ MOL2 SDF SMILES Flexibase

69176550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-N,5-dimethyl-benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.72	5.98	-13.61	1	5	0	59	313.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.85	-60.1	0	5	-1	62	312.345	3	↓ MOL2 SDF SMILES Flexibase

69176759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-isopropylsulfanyl-N-methyl-benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.94	9.93	-13.46	0	4	0	39	357.475	5	↓ MOL2 SDF SMILES Flexibase

69177053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(dimethylamino)-N-methyl-benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	1.91	7.94	-12.57	0	5	0	42	326.396	4	↓ MOL2 SDF SMILES Flexibase

69177102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-N-methyl-benzamide 5-bromo-N-(2,3-dihydro-1,4-benzo…

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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)	3.08	6.2	-14.44	1	5	0	59	378.222	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.12	-57.85	0	5	-1	62	377.214	3	↓ MOL2 SDF SMILES Flexibase

69177105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-N-methyl-benzamide 5-chloro-N-(2,3-dihydro-1,4-benz…

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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)	2.95	6.09	-14.63	1	5	0	59	333.771	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	7.01	-57.89	0	5	-1	62	332.763	3	↓ MOL2 SDF SMILES Flexibase

65492067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-ethyl]-4-[ethyl(methyl)amino]benzamide N-[1-(2,3-dihydro-1,4-benzodioxi…

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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)	3.52	8.44	-10.15	1	5	0	51	354.45	5	↓ MOL2 SDF SMILES Flexibase

42051485

Analogs

9447740

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethyl-3-nitro-benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.12	8.75	-15.9	0	7	0	85	342.351	4	↓ MOL2 SDF SMILES Flexibase

42051545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,3,4-trimethyl-benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	2.64	8.73	-11.96	0	4	0	39	311.381	3	↓ MOL2 SDF SMILES Flexibase

42051551

Analogs

22965836
22965840

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-benzamide 2,3-dichloro-N-(2,3-dihydro-1,4-…

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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)	3.07	8.47	-17.19	0	4	0	39	352.217	3	↓ MOL2 SDF SMILES Flexibase

42051773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-4-(methylsulfonylmethyl)benzamide N-(2,3-dihydro-1,4-benzodioxin-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)	1.56	6.6	-25.99	0	6	0	73	389.473	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19582
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 = 19582 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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