ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

11840814

Analogs

55568782

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,5-difluorophenyl)methyl]-9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2,5-difluorophenyl)methyl]-9…

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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)	4.83	2.41	-40.99	1	3	1	23	402.486	4	↓ MOL2 SDF SMILES Flexibase

11999809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,5-difluorophenyl)methyl]-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(2,5-difluorophenyl)methyl]-7…

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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)	4.30	0.38	-41.39	2	3	1	34	374.432	3	↓ MOL2 SDF SMILES Flexibase

12034452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-fluorophenyl)methyl]-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(3-fluorophenyl)methyl]-7-(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)	4.18	0.13	-45.61	2	3	1	34	356.442	3	↓ MOL2 SDF SMILES Flexibase

12034465

Analogs

12332500
12471032
14965828
15009133
55089129

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-ethoxyphenyl)methyl]-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(4-ethoxyphenyl)methyl]-7-(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	-0.54	-43.98	2	4	1	43	382.505	5	↓ MOL2 SDF SMILES Flexibase

12035063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-thienyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(2-thienyl)-4-[[4-(trifluorome…

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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	1.59	-49.29	2	3	1	34	406.449	4	↓ MOL2 SDF SMILES Flexibase

12210496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,4-difluorophenyl)methyl]-9-methoxy-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2,4-difluorophenyl)methyl]-9…

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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)	4.61	2.85	-43.07	1	3	1	23	388.459	4	↓ MOL2 SDF SMILES Flexibase

12217572

Analogs

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Popular Name: 4-[(4-chlorophenyl)methyl]-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(4-chlorophenyl)methyl]-7-(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)	4.72	-0.73	-45.97	2	3	1	34	372.897	3	↓ MOL2 SDF SMILES Flexibase

55072189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2,6-difluorophenyl)methyl]-9…

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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)	4.58	9.58	-8.62	0	3	0	22	387.451	4	↓ MOL2 SDF SMILES Flexibase

55074246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2,4-dimethoxyphenyl)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)	4.62	9.1	-10.01	0	5	0	40	425.55	6	↓ MOL2 SDF SMILES Flexibase

55089129

Analogs

12034465
12471032

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-ethoxyphenyl)methyl]-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(2-ethoxyphenyl)methyl]-7-(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)	4.43	7.89	-7.78	1	4	0	42	381.497	5	↓ MOL2 SDF SMILES Flexibase

55100173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,5-dimethoxyphenyl)methyl]-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(2,5-dimethoxyphenyl)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)	4.09	6.19	-8.75	1	5	0	51	397.496	5	↓ MOL2 SDF SMILES Flexibase

55107629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,4-difluorophenyl)methyl]-9-methoxy-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2,4-difluorophenyl)methyl]-9…

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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)	4.61	9.79	-9.24	0	3	0	22	387.451	4	↓ MOL2 SDF SMILES Flexibase

55107966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-fluorophenyl)methyl]-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(2-fluorophenyl)methyl]-7-(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)	4.16	7.66	-8.6	1	3	0	33	355.434	3	↓ MOL2 SDF SMILES Flexibase

55119739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(3,5-dimethoxyphenyl)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)	4.62	9.01	-10	0	5	0	40	425.55	6	↓ MOL2 SDF SMILES Flexibase

55154119

Analogs

12168101

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-fluoro-4-methoxy-phenyl)methyl]-9-methoxy-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2-fluoro-4-methoxy-phenyl)me…

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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	8.96	-10.35	0	4	0	31	399.487	5	↓ MOL2 SDF SMILES Flexibase

55154887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,6-difluorophenyl)methyl]-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(2,6-difluorophenyl)methyl]-7…

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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	7.51	-8.02	1	3	0	33	373.424	3	↓ MOL2 SDF SMILES Flexibase

55568619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-methoxy-2,5-dimethyl-phenyl)methyl]-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(4-methoxy-2,5-dimethyl-pheny…

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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)	4.86	8.58	-7.93	1	4	0	42	395.524	4	↓ MOL2 SDF SMILES Flexibase

55568782

Analogs

11840814

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,5-difluorophenyl)methyl]-9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2,5-difluorophenyl)methyl]-9…

Find On: PubMed — Wikipedia — Google

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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)	4.83	10.56	-8.22	0	3	0	22	401.478	4	↓ MOL2 SDF SMILES Flexibase

55575780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-[(2,6-difluorophenyl)methyl]-9…

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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)	4.80	10.41	-8.78	0	3	0	22	401.478	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47545
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 = 47545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47545&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": "47545"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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