ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22720854

Analogs

4251411
15882053

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-benzyl-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl)sulfanyl]-N-phenyl-acetamide 2-[(6-benzyl-7-oxo-8H-[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)	3.35	9.06	-46.34	1	8	-1	108	391.436	6	↓ MOL2 SDF SMILES Flexibase

22720875

Analogs

4251410
15882059

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-benzyl-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acet 2-[(6-benzyl-7-oxo-8H-[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	10.38	-46.56	1	8	-1	108	419.49	6	↓ MOL2 SDF SMILES Flexibase

22720878

Analogs

15882047
15882064

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-benzyl-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)acet 2-[(6-benzyl-7-oxo-8H-[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)	3.73	9.68	-19.72	3	8	0	108	461.334	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.64	9.24	-43.88	1	8	-1	108	460.326	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	9.52	-47.23	2	8	-1	106	460.326	5	↓ MOL2 SDF SMILES Flexibase

22720887

Analogs

15882075

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-benzyl-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl)sulfanyl]-N-(5-chloro-2-methoxy-phen 2-[(6-benzyl-7-oxo-8H-[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)	4.01	8.14	-45.87	1	9	-1	117	455.907	7	↓ MOL2 SDF SMILES Flexibase

22720972

Analogs

4251411
15882053

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-phenyl-acetamid 2-[[7-oxo-6-(p-tolylmethyl)-8H-[…

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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)	3.80	9.73	-46.52	1	8	-1	108	405.463	6	↓ MOL2 SDF SMILES Flexibase

22720975

Analogs

4251411
15882053

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(p-tolyl)acetam 2-[[7-oxo-6-(p-tolylmethyl)-8H-[…

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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)	4.25	10.39	-46.61	1	8	-1	108	419.49	6	↓ MOL2 SDF SMILES Flexibase

22720978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfany N-(2-methoxyphenyl)-2-[[7-oxo-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)	3.81	9.17	-46.24	1	9	-1	117	435.489	7	↓ MOL2 SDF SMILES Flexibase

22720981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl N-(2-fluorophenyl)-2-[[7-oxo-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)	3.92	9.83	-45.21	1	8	-1	108	423.453	6	↓ MOL2 SDF SMILES Flexibase

22720984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl N-(4-fluorophenyl)-2-[[7-oxo-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)	3.97	9.79	-46.3	1	8	-1	108	423.453	6	↓ MOL2 SDF SMILES Flexibase

22720990

Analogs

15882046

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl N-(2-chlorophenyl)-2-[[7-oxo-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)	4.43	10.37	-44.44	1	8	-1	108	439.908	6	↓ MOL2 SDF SMILES Flexibase

22720996

Analogs

15882055

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-methyl-phenyl)-2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-y N-(3-chloro-2-methyl-phenyl)-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)	3.92	10.7	-19.18	3	8	0	108	454.943	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.83	10.17	-44	1	8	-1	108	453.935	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	10.54	-47.62	2	8	-1	106	453.935	5	↓ MOL2 SDF SMILES Flexibase

22721013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-y N-(5-chloro-2-methyl-phenyl)-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)	3.95	10.77	-20.75	3	8	0	108	454.943	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.86	10.25	-46.41	1	8	-1	108	453.935	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	10.61	-49.75	2	8	-1	106	453.935	5	↓ MOL2 SDF SMILES Flexibase

22721016

Analogs

15882050
15882052

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2,4,6-trimethy 2-[[7-oxo-6-(p-tolylmethyl)-8H-[…

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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	11.82	-45.66	1	8	-1	108	447.544	6	↓ MOL2 SDF SMILES Flexibase

22721019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[[7-oxo-6-(p-tolylmethyl)-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-phe N-isopropyl-2-[[7-oxo-6-(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)	4.72	12.28	-44.3	0	8	-1	99	447.544	7	↓ MOL2 SDF SMILES Flexibase

22721084

Analogs

15882077

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-pheny 2-[[6-[(4-methoxyphenyl)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)	3.41	8.38	-47.3	1	9	-1	117	421.462	7	↓ MOL2 SDF SMILES Flexibase

22721087

Analogs

15882082
15882084

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(o-to 2-[[6-[(4-methoxyphenyl)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)	3.81	9.19	-47.04	1	9	-1	117	435.489	7	↓ MOL2 SDF SMILES Flexibase

22721090

Analogs

15882080

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin-3-yl]sulfanyl]-N-(m-to 2-[[6-[(4-methoxyphenyl)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)	3.83	9.05	-47.15	1	9	-1	117	435.489	7	↓ MOL2 SDF SMILES Flexibase

22721102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,5-b][1,2,4]triazin N-(3,5-dimethylphenyl)-2-[[6-[(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)	3.33	9.31	-21.19	3	9	0	117	450.524	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.24	8.85	-45.7	1	9	-1	117	449.516	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	9.15	-50.59	2	9	-1	115	449.516	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 115295
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 = 115295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=115295&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": "115295"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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