ZINC 12

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ZINC Item

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69180393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl]m [2-[(4aR,7aR)-3,4a,5,6,7,7a-hexa…

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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)	1.83	5.5	-47.98	3	4	1	53	280.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	5.11	-5.4	2	4	0	51	279.409	3	↓ MOL2 SDF SMILES Flexibase

69180394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl]m [2-[(4aS,7aR)-3,4a,5,6,7,7a-hexa…

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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)	1.83	5.36	-48.02	3	4	1	53	280.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	4.96	-5.4	2	4	0	51	279.409	3	↓ MOL2 SDF SMILES Flexibase

69180396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl]m [2-[(4aR,7aS)-3,4a,5,6,7,7a-hexa…

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Activity (Go SEA)

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)	1.83	5.39	-48.2	3	4	1	53	280.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	4.99	-5.39	2	4	0	51	279.409	3	↓ MOL2 SDF SMILES Flexibase

69180397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl]m [2-[(4aS,7aS)-3,4a,5,6,7,7a-hexa…

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Activity (Go SEA)

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)	1.83	4.79	-48.3	3	4	1	53	280.417	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	4.4	-6.2	2	4	0	51	279.409	3	↓ MOL2 SDF SMILES Flexibase

69180399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl 1-[2-[(4aS,7aS)-3,4a,5,6,7,7a-he…

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Activity (Go SEA)

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)	2.21	7.43	-41.73	2	4	1	42	294.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	5.99	-4.86	1	4	0	37	293.436	4	↓ MOL2 SDF SMILES Flexibase

69180401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl 1-[2-[(4aS,7aR)-3,4a,5,6,7,7a-he…

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Activity (Go SEA)

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)	2.21	7.28	-42.04	2	4	1	42	294.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	5.83	-4.84	1	4	0	37	293.436	4	↓ MOL2 SDF SMILES Flexibase

69180403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-y N-[[2-[(4aS,7aS)-3,4a,5,6,7,7a-h…

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Activity (Go SEA)

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	8.29	-40.69	2	4	1	42	308.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	6.92	-4.7	1	4	0	37	307.463	5	↓ MOL2 SDF SMILES Flexibase

69180405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-y N-[[2-[(4aS,7aR)-3,4a,5,6,7,7a-h…

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Activity (Go SEA)

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	8.14	-40.91	2	4	1	42	308.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	6.76	-4.66	1	4	0	37	307.463	5	↓ MOL2 SDF SMILES Flexibase

69180884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazole-5-carb 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexah…

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Activity (Go SEA)

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	7.21	-8.74	0	4	0	42	278.377	3	↓ MOL2 SDF SMILES Flexibase

69180888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazole-5-carb 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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Activity (Go SEA)

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	7.08	-8.51	0	4	0	42	278.377	3	↓ MOL2 SDF SMILES Flexibase

69180889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazole-5-carb 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexah…

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Activity (Go SEA)

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	7.09	-8.55	0	4	0	42	278.377	3	↓ MOL2 SDF SMILES Flexibase

69180892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazole-5-carb 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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Activity (Go SEA)

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	6.49	-8.96	0	4	0	42	278.377	3	↓ MOL2 SDF SMILES Flexibase

69182015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazole-5-carb 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexah…

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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	8.01	-52.43	0	5	-1	65	293.368	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.6	-39.77	1	5	0	67	294.376	3	↓ MOL2 SDF SMILES Flexibase

69182017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazole-5-carb 2-[(4aS,7aR)-3,4a,5,6,7,7a-hexah…

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Activity (Go SEA)

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	7.87	-51.93	0	5	-1	65	293.368	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	8.2	-38.33	1	5	0	67	294.376	3	↓ MOL2 SDF SMILES Flexibase

69182021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazole-5-carb 2-[(4aR,7aS)-3,4a,5,6,7,7a-hexah…

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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	7.88	-51.93	0	5	-1	65	293.368	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	8.21	-38.35	1	5	0	67	294.376	3	↓ MOL2 SDF SMILES Flexibase

69182023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazole-5-carb 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexah…

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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	7.29	-54.04	0	5	-1	65	293.368	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.66	-39.99	1	5	0	67	294.376	3	↓ MOL2 SDF SMILES Flexibase

69182857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl]m [2-[(4aR,7aR)-3,4a,5,6,7,7a-hexa…

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Activity (Go SEA)

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	4.79	-7.55	1	4	0	46	280.393	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.38	-24.37	2	4	1	47	281.401	3	↓ MOL2 SDF SMILES Flexibase

69182859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl]m [2-[(4aS,7aR)-3,4a,5,6,7,7a-hexa…

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Activity (Go SEA)

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	4.65	-7.55	1	4	0	46	280.393	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.98	-24.45	2	4	1	47	281.401	3	↓ MOL2 SDF SMILES Flexibase

69182861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl]m [2-[(4aR,7aS)-3,4a,5,6,7,7a-hexa…

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Activity (Go SEA)

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	4.68	-7.52	1	4	0	46	280.393	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5.02	-24.39	2	4	1	47	281.401	3	↓ MOL2 SDF SMILES Flexibase

69182864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-cyclopropyl-thiazol-5-yl]m [2-[(4aS,7aS)-3,4a,5,6,7,7a-hexa…

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Activity (Go SEA)

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	4.08	-8.31	1	4	0	46	280.393	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.46	-24.45	2	4	1	47	281.401	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 304692
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 = 304692 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=304692&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": "304692"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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