ZINC 12

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ZINC Item

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36138836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thiol 3-phenyl[1,2,4]triazolo[3,4-b][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)	2.80	6.78	-33.24	0	4	-1	43	233.301	1	↓ MOL2 SDF SMILES Flexibase

13682512

Analogs

32149770
32149776
32152952
32152957

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,5-difluorophenyl)-6-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(2,5-difluorophenyl)-6-ethyl-[…

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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)	2.82	8.04	-12.49	0	4	0	43	266.276	2	↓ MOL2 SDF SMILES Flexibase

64980357

Analogs

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Popular Name: N-[3-(m-tolyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide N-[3-(m-tolyl)-[1,2,4]triazolo[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)	2.05	6.97	-15.99	1	6	0	72	273.321	2	↓ MOL2 SDF SMILES Flexibase

64980358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide N-[3-(4-methoxyphenyl)-[1,2,4]tr…

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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)	1.68	5.61	-15.76	1	7	0	81	289.32	3	↓ MOL2 SDF SMILES Flexibase

64980359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetamide N-[3-(3-chlorophenyl)-[1,2,4]tri…

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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)	2.28	6.82	-15.66	1	6	0	72	293.739	2	↓ MOL2 SDF SMILES Flexibase

64980384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide N-[3-(4-chlorophenyl)-[1,2,4]tri…

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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)	3.14	7.65	-13.64	1	6	0	72	307.766	3	↓ MOL2 SDF SMILES Flexibase

64980385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide N-[3-(3-chlorophenyl)-[1,2,4]tri…

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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)	3.11	7.64	-15.34	1	6	0	72	307.766	3	↓ MOL2 SDF SMILES Flexibase

64980386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-fluoro-4-methyl-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide N-[3-(3-fluoro-4-methyl-phenyl)-…

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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)	3.00	7.84	-15.72	1	6	0	72	305.338	3	↓ MOL2 SDF SMILES Flexibase

64980387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide N-[3-(3-chlorophenyl)-[1,2,4]tri…

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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)	3.67	8.4	-14.96	1	6	0	72	321.793	4	↓ MOL2 SDF SMILES Flexibase

64980388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-fluoro-4-methyl-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide N-[3-(3-fluoro-4-methyl-phenyl)-…

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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)	3.56	8.6	-15.38	1	6	0	72	319.365	4	↓ MOL2 SDF SMILES Flexibase

64980389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methyl-propanamide N-[3-(3-chlorophenyl)-[1,2,4]tri…

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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)	3.36	8.3	-14	1	6	0	72	321.793	3	↓ MOL2 SDF SMILES Flexibase

64980390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-fluoro-4-methyl-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methyl-propanamide N-[3-(3-fluoro-4-methyl-phenyl)-…

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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)	3.24	8.5	-13.06	1	6	0	72	319.365	3	↓ MOL2 SDF SMILES Flexibase

64980391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide N-[3-(3-chlorophenyl)-[1,2,4]tri…

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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)	4.18	9.18	-15.18	1	6	0	72	335.82	5	↓ MOL2 SDF SMILES Flexibase

64980392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-chloro-4-fluoro-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide N-[3-(3-chloro-4-fluoro-phenyl)-…

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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)	4.29	9.23	-13.92	1	6	0	72	353.81	5	↓ MOL2 SDF SMILES Flexibase

64980393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-fluoro-4-methyl-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide N-[3-(3-fluoro-4-methyl-phenyl)-…

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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)	4.07	9.38	-15.59	1	6	0	72	333.392	5	↓ MOL2 SDF SMILES Flexibase

64980394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methyl-butanamide N-[3-(4-chlorophenyl)-[1,2,4]tri…

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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)	3.91	9	-13.14	1	6	0	72	335.82	4	↓ MOL2 SDF SMILES Flexibase

64980395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-methyl-butanamide N-[3-(3-chlorophenyl)-[1,2,4]tri…

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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)	3.89	8.99	-14.77	1	6	0	72	335.82	4	↓ MOL2 SDF SMILES Flexibase

64980396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-N-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide 2,2-dimethyl-N-(3-phenyl-[1,2,4]…

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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)	3.28	8.34	-13.53	1	6	0	72	301.375	3	↓ MOL2 SDF SMILES Flexibase

64980397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-N-[3-(m-tolyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide 2,2-dimethyl-N-[3-(m-tolyl)-[1,2…

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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)	3.71	9.01	-13.45	1	6	0	72	315.402	3	↓ MOL2 SDF SMILES Flexibase

64980400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-ethyl-butanamide N-[3-(3-chlorophenyl)-[1,2,4]tri…

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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)	4.36	9.66	-13.42	1	6	0	72	349.847	5	↓ MOL2 SDF SMILES Flexibase

64980405

Analogs

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Popular Name: N-[3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methoxy-acetamide N-[3-(4-fluorophenyl)-[1,2,4]tri…

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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)	1.73	6.49	-16.24	1	7	0	81	307.31	4	↓ MOL2 SDF SMILES Flexibase

49549762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chloro-5-fluoro-phenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(2-chloro-5-fluoro-phenyl)-6-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)	2.76	7.71	-13.06	0	4	0	43	268.704	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66754
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 = 66754 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66754&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": "66754"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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