ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5561381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(o-tolyl)-7-(p-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(o-tolyl)-7-(p-tolyl)-2-thia-5…

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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)	4.71	1.71	-12.6	0	4	0	43	320.421	2	↓ MOL2 SDF SMILES Flexibase

5561493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-chlorophenyl)-7-(p-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(2-chlorophenyl)-7-(p-tolyl)-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)	4.94	1.56	-16.47	0	4	0	43	340.839	2	↓ MOL2 SDF SMILES Flexibase

5562629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-chlorophenyl)-7-(2-methoxyphenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(2-chlorophenyl)-7-(2-methoxyp…

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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)	4.50	1.2	-19.71	0	5	0	52	356.838	3	↓ MOL2 SDF SMILES Flexibase

5562636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-bromophenyl)-9-(4-pyridyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene 3-(2-bromophenyl)-9-(4-pyridyl)-…

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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	-0.04	-15.53	0	5	0	55	372.251	2	↓ MOL2 SDF SMILES Flexibase

5562655

Analogs

5092577

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-9-(2,4-dichlorophenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene 3-(2-chlorophenyl)-9-(2,4-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)	5.77	0.89	-10.95	0	4	0	43	395.702	2	↓ MOL2 SDF SMILES Flexibase

5562759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(m-tolyl)-4-(o-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 7-(m-tolyl)-4-(o-tolyl)-2-thia-5…

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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)	4.68	1.71	-12.8	0	4	0	43	320.421	2	↓ MOL2 SDF SMILES Flexibase

5562943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dichlorophenyl)-7-(4-ethoxyphenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(3,4-dichlorophenyl)-7-(4-etho…

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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	1.03	-13.44	0	5	0	52	405.31	4	↓ MOL2 SDF SMILES Flexibase

5562966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-ethoxyphenyl)-4-(o-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 7-(3-ethoxyphenyl)-4-(o-tolyl)-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)	4.67	1.42	-14.39	0	5	0	52	350.447	4	↓ MOL2 SDF SMILES Flexibase

5563210

Analogs

6490581
5047452
5070203

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,5-dimethoxyphenyl)-7-(p-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene 4-(2,5-dimethoxyphenyl)-7-(p-tol…

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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)	4.35	2.03	-15.84	0	6	0	61	366.446	4	↓ MOL2 SDF SMILES Flexibase

9707920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene 9-(2-methoxyphenyl)-3-(4-methoxy…

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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)	3.93	9.38	-18.9	0	6	0	62	352.419	4	↓ MOL2 SDF SMILES Flexibase

9707921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(4-chlorophenyl)methyl]-3-(3-methoxyphenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene 9-[(4-chlorophenyl)methyl]-3-(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)	4.52	1.19	-14.16	0	5	0	52	370.865	4	↓ MOL2 SDF SMILES Flexibase

12401119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-tert-butylphenoxy)methyl]-6-[4-(difluoromethoxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadi 3-[(4-tert-butylphenoxy)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)	5.82	3.06	-16.03	0	6	0	62	444.507	7	↓ MOL2 SDF SMILES Flexibase

13013783

Analogs

13013784
13013789
13013791

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-[(3,5-dimethylphenoxy)methyl]-6-(p-tolyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl] 2-[(7R)-3-[(3,5-dimethylphenoxy)…

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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)	4.28	12.17	-53.91	0	7	-1	92	421.502	6	↓ MOL2 SDF SMILES Flexibase

13013784

Analogs

13013789
13013791
13013783

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-[(3,5-dimethylphenoxy)methyl]-6-(p-tolyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl] 2-[(7S)-3-[(3,5-dimethylphenoxy)…

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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)	4.28	12.19	-51.88	0	7	-1	92	421.502	6	↓ MOL2 SDF SMILES Flexibase

13013785

Analogs

13013787

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-6-(4-chlorophenyl)-3-[(3,5-dimethylphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazi 2-[(7S)-6-(4-chlorophenyl)-3-[(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)	4.51	12.03	-49.44	0	7	-1	92	441.92	6	↓ MOL2 SDF SMILES Flexibase

13013787

Analogs

13013785

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-6-(4-chlorophenyl)-3-[(3,5-dimethylphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazi 2-[(7R)-6-(4-chlorophenyl)-3-[(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)	4.51	12.02	-51.49	0	7	-1	92	441.92	6	↓ MOL2 SDF SMILES Flexibase

13013789

Analogs

13013791
13013783
13013784

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-[(3,5-dimethylphenoxy)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ace 2-[(7S)-3-[(3,5-dimethylphenoxy)…

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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)	3.83	11.5	-54.2	0	7	-1	92	407.475	6	↓ MOL2 SDF SMILES Flexibase

13013791

Analogs

13013783
13013784
13013789

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-[(3,5-dimethylphenoxy)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ace 2-[(7R)-3-[(3,5-dimethylphenoxy)…

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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)	3.83	11.5	-54.16	0	7	-1	92	407.475	6	↓ MOL2 SDF SMILES Flexibase

13013793

Analogs

13013794

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-[(3,5-dimethylphenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazi 2-[(7S)-3-[(3,5-dimethylphenoxy)…

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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)	3.99	11.58	-49.67	0	7	-1	92	425.465	6	↓ MOL2 SDF SMILES Flexibase

13013794

Analogs

13013793

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-[(3,5-dimethylphenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazi 2-[(7R)-3-[(3,5-dimethylphenoxy)…

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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)	3.99	11.58	-51.69	0	7	-1	92	425.465	6	↓ MOL2 SDF SMILES Flexibase

13013795

Analogs

13013796

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-[(3,5-dimethylphenoxy)methyl]-6-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-y 2-[(7S)-3-[(3,5-dimethylphenoxy)…

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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)	3.73	10.61	-53.05	0	7	-1	92	413.504	6	↓ MOL2 SDF SMILES Flexibase

13013796

Analogs

13013795

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-[(3,5-dimethylphenoxy)methyl]-6-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-y 2-[(7R)-3-[(3,5-dimethylphenoxy)…

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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)	3.73	10.61	-52.97	0	7	-1	92	413.504	6	↓ MOL2 SDF SMILES Flexibase

13013797

Analogs

13013798
13013804
13013806

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-[(2,6-dimethylphenoxy)methyl]-6-(p-tolyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl] 2-[(7R)-3-[(2,6-dimethylphenoxy)…

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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)	4.26	12.38	-52.39	0	7	-1	92	421.502	6	↓ MOL2 SDF SMILES Flexibase

13013798

Analogs

13013804
13013806
13013797

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-[(2,6-dimethylphenoxy)methyl]-6-(p-tolyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl] 2-[(7S)-3-[(2,6-dimethylphenoxy)…

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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)	4.26	12.39	-52.25	0	7	-1	92	421.502	6	↓ MOL2 SDF SMILES Flexibase

13013800

Analogs

13013802

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-6-(4-chlorophenyl)-3-[(2,6-dimethylphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazi 2-[(7S)-6-(4-chlorophenyl)-3-[(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)	4.48	12.23	-49.9	0	7	-1	92	441.92	6	↓ MOL2 SDF SMILES Flexibase

13013802

Analogs

13013800

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-6-(4-chlorophenyl)-3-[(2,6-dimethylphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazi 2-[(7R)-6-(4-chlorophenyl)-3-[(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)	4.48	12.23	-51.46	0	7	-1	92	441.92	6	↓ MOL2 SDF SMILES Flexibase

13013804

Analogs

13013806
13013797
13013798

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-[(2,6-dimethylphenoxy)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ace 2-[(7S)-3-[(2,6-dimethylphenoxy)…

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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	11.71	-54.14	0	7	-1	92	407.475	6	↓ MOL2 SDF SMILES Flexibase

13013806

Analogs

13013797
13013798
13013804

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-[(2,6-dimethylphenoxy)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ace 2-[(7R)-3-[(2,6-dimethylphenoxy)…

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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	11.71	-54.14	0	7	-1	92	407.475	6	↓ MOL2 SDF SMILES Flexibase

13013808

Analogs

13013809

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-[(2,6-dimethylphenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazi 2-[(7S)-3-[(2,6-dimethylphenoxy)…

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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)	3.97	11.78	-50.17	0	7	-1	92	425.465	6	↓ MOL2 SDF SMILES Flexibase

13013809

Analogs

13013808

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-[(2,6-dimethylphenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazi 2-[(7R)-3-[(2,6-dimethylphenoxy)…

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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)	3.97	11.78	-51.61	0	7	-1	92	425.465	6	↓ MOL2 SDF SMILES Flexibase

13013811

Analogs

13013813

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-[(2,6-dimethylphenoxy)methyl]-6-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-y 2-[(7S)-3-[(2,6-dimethylphenoxy)…

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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)	3.71	10.82	-54.88	0	7	-1	92	413.504	6	↓ MOL2 SDF SMILES Flexibase

13013813

Analogs

13013811

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-[(2,6-dimethylphenoxy)methyl]-6-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-y 2-[(7R)-3-[(2,6-dimethylphenoxy)…

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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)	3.71	10.82	-53.41	0	7	-1	92	413.504	6	↓ MOL2 SDF SMILES Flexibase

13013815

Analogs

13013816
13013823
13013825

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-(3,5-dimethylpyrazol-1-yl)-6-(p-tolyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ace 2-[(7R)-3-(3,5-dimethylpyrazol-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)	2.61	12.62	-53.96	0	8	-1	101	381.441	4	↓ MOL2 SDF SMILES Flexibase

13013816

Analogs

13013823
13013825
13013815

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-(3,5-dimethylpyrazol-1-yl)-6-(p-tolyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]ace 2-[(7S)-3-(3,5-dimethylpyrazol-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)	2.61	13.67	-52	0	8	-1	101	381.441	4	↓ MOL2 SDF SMILES Flexibase

13013818

Analogs

13013821

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-6-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7 2-[(7S)-6-(4-chlorophenyl)-3-(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)	2.84	12.45	-51.23	0	8	-1	101	401.859	4	↓ MOL2 SDF SMILES Flexibase

13013821

Analogs

13013818

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-6-(4-chlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7 2-[(7R)-6-(4-chlorophenyl)-3-(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)	2.84	12.47	-51.13	0	8	-1	101	401.859	4	↓ MOL2 SDF SMILES Flexibase

13013823

Analogs

13013825
13013815
13013816

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-(3,5-dimethylpyrazol-1-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic 2-[(7S)-3-(3,5-dimethylpyrazol-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)	2.16	11.93	-54.45	0	8	-1	101	367.414	4	↓ MOL2 SDF SMILES Flexibase

13013825

Analogs

13013815
13013816
13013823

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-(3,5-dimethylpyrazol-1-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic 2-[(7R)-3-(3,5-dimethylpyrazol-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)	2.16	11.94	-54.27	0	8	-1	101	367.414	4	↓ MOL2 SDF SMILES Flexibase

13013827

Analogs

13013828

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-(3,5-dimethylpyrazol-1-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7 2-[(7S)-3-(3,5-dimethylpyrazol-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)	2.32	12	-51.35	0	8	-1	101	385.404	4	↓ MOL2 SDF SMILES Flexibase

13013828

Analogs

13013827

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-(3,5-dimethylpyrazol-1-yl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7 2-[(7R)-3-(3,5-dimethylpyrazol-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)	2.32	12.01	-51.27	0	8	-1	101	385.404	4	↓ MOL2 SDF SMILES Flexibase

13013830

Analogs

13013831

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-(3,5-dimethylpyrazol-1-yl)-6-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]a 2-[(7S)-3-(3,5-dimethylpyrazol-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)	2.06	11.03	-55.06	0	8	-1	101	373.443	4	↓ MOL2 SDF SMILES Flexibase

13013831

Analogs

13013830

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-(3,5-dimethylpyrazol-1-yl)-6-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]a 2-[(7R)-3-(3,5-dimethylpyrazol-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)	2.06	11.04	-55	0	8	-1	101	373.443	4	↓ MOL2 SDF SMILES Flexibase

13014597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-[(4-methoxyphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-4H-1,4-benzoxazin-3 6-[3-[(4-methoxyphenoxy)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)	2.58	6.45	-21.33	1	9	0	100	423.454	5	↓ MOL2 SDF SMILES Flexibase

13127502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-2-hydroxy-4-[3-(2-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-ylidene]cyclohexa (4E)-2-hydroxy-4-[3-(2-methoxyph…

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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	5.16	-22.72	2	7	0	93	354.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.08	-56.61	1	7	-1	96	353.383	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	7.79	-62.47	1	7	-1	92	353.383	2	↓ MOL2 SDF SMILES Flexibase

22764403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-(difluoromethoxy)phenyl]-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-[4-(difluoromethoxy)phenyl]-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)	4.47	10.03	-16.23	0	5	0	52	358.373	4	↓ MOL2 SDF SMILES Flexibase

22764406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-phenoxyphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-phenoxyphenyl)-3-phenyl-7H-…

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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)	5.61	13.31	-16.03	0	5	0	52	384.464	4	↓ MOL2 SDF SMILES Flexibase

22764411

Analogs

530045

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-tert-butylphenyl)-3-(p-tolyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-tert-butylphenyl)-3-(p-toly…

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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)	6.02	13.45	-13.82	0	4	0	43	362.502	3	↓ MOL2 SDF SMILES Flexibase

22764419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-phenoxyphenyl)-3-(p-tolyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-phenoxyphenyl)-3-(p-tolyl)-…

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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)	6.06	13.97	-15.84	0	5	0	52	398.491	4	↓ MOL2 SDF SMILES Flexibase

22764427

Analogs

5085882
6406232

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-(4-tert-butylphenyl)-3-(4-meth…

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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)	5.62	12.1	-13.97	0	5	0	52	378.501	4	↓ MOL2 SDF SMILES Flexibase

22764433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 6-[4-(difluoromethoxy)phenyl]-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)	4.53	9.36	-16.3	0	6	0	62	388.399	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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