ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41501027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(4-bromophenyl)methoxy]-7-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(4-bromophenyl)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)	7.84	16.52	-10.29	0	3	0	39	497.388	5	↓ MOL2 SDF SMILES Flexibase

41501218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(4-bromophenyl)methoxy]-4-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(4-bromophenyl)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)	7.84	16.43	-9.72	0	3	0	39	497.388	5	↓ MOL2 SDF SMILES Flexibase

41501511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-methyl-6-[(4-nitrophenyl)methoxy]-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-7-methyl-6-[(4-nitrophenyl)…

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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)	6.99	16.61	-15.16	0	6	0	85	463.489	6	↓ MOL2 SDF SMILES Flexibase

41501712

Analogs

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Popular Name: (2Z)-4-methyl-6-[(4-nitrophenyl)methoxy]-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-4-methyl-6-[(4-nitrophenyl)…

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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)	6.99	16.52	-14.37	0	6	0	85	463.489	6	↓ MOL2 SDF SMILES Flexibase

41502025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	7.20	16.54	-14.03	0	5	0	66	476.528	7	↓ MOL2 SDF SMILES Flexibase

41502209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	7.20	16.46	-13.43	0	5	0	66	476.528	7	↓ MOL2 SDF SMILES Flexibase

41503456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(2-chloro-4-fluoro-phenyl)methoxy]-7-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(2-chloro-4-fluoro-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)	7.80	16.54	-9.39	0	3	0	39	470.927	5	↓ MOL2 SDF SMILES Flexibase

41503641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(2-chloro-4-fluoro-phenyl)methoxy]-4-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(2-chloro-4-fluoro-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)	7.80	16.45	-9.08	0	3	0	39	470.927	5	↓ MOL2 SDF SMILES Flexibase

41503958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(3-methoxyphenyl)methoxy]-7-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(3-methoxyphenyl)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)	7.07	15.19	-11.5	0	4	0	49	448.518	6	↓ MOL2 SDF SMILES Flexibase

41504152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(3-methoxyphenyl)methoxy]-4-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(3-methoxyphenyl)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)	7.07	15.11	-11.06	0	4	0	49	448.518	6	↓ MOL2 SDF SMILES Flexibase

41504489

Analogs

41505605
41432797
41433295

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-methyl-2-[(4-phenylphenyl)methylene]-6-[(4-vinylphenyl)methoxy]benzofuran-3-one (2Z)-7-methyl-2-[(4-phenylphenyl…

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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)	7.88	16.98	-10.23	0	3	0	39	444.53	6	↓ MOL2 SDF SMILES Flexibase

41504694

Analogs

41505794
41432892
41433391

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-2-[(4-phenylphenyl)methylene]-6-[(4-vinylphenyl)methoxy]benzofuran-3-one (2Z)-4-methyl-2-[(4-phenylphenyl…

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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)	7.88	16.9	-9.72	0	3	0	39	444.53	6	↓ MOL2 SDF SMILES Flexibase

41505605

Analogs

41504489
41432797
41433295

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(4-methoxyphenyl)methoxy]-7-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(4-methoxyphenyl)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)	7.09	15.19	-11.37	0	4	0	49	448.518	6	↓ MOL2 SDF SMILES Flexibase

41505794

Analogs

41504694
41432892
41433391

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(4-methoxyphenyl)methoxy]-4-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(4-methoxyphenyl)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)	7.09	15.11	-10.85	0	4	0	49	448.518	6	↓ MOL2 SDF SMILES Flexibase

41506702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(2-methoxyphenyl)methoxy]-7-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(2-methoxyphenyl)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)	7.04	15.35	-10.14	0	4	0	49	448.518	6	↓ MOL2 SDF SMILES Flexibase

41506897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(2-methoxyphenyl)methoxy]-4-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(2-methoxyphenyl)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)	7.04	15.25	-10.13	0	4	0	49	448.518	6	↓ MOL2 SDF SMILES Flexibase

41507097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(2-methoxyphenyl)methoxy]-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(2-methoxyphenyl)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)	6.67	14.61	-10.13	0	4	0	49	434.491	6	↓ MOL2 SDF SMILES Flexibase

41508736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(2,6-difluorophenyl)methoxy]-7-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(2,6-difluorophenyl)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)	7.26	15.95	-11.18	0	3	0	39	454.472	5	↓ MOL2 SDF SMILES Flexibase

41508939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(2,6-difluorophenyl)methoxy]-4-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(2,6-difluorophenyl)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)	7.26	15.87	-11.03	0	3	0	39	454.472	5	↓ MOL2 SDF SMILES Flexibase

41509138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(2,6-difluorophenyl)methoxy]-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(2,6-difluorophenyl)meth…

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)	6.89	15.21	-11.13	0	3	0	39	440.445	5	↓ MOL2 SDF SMILES Flexibase

41509597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(3-fluorophenyl)methoxy]-7-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(3-fluorophenyl)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)	7.17	15.96	-11.09	0	3	0	39	436.482	5	↓ MOL2 SDF SMILES Flexibase

41509796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(3-fluorophenyl)methoxy]-4-methyl-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(3-fluorophenyl)methoxy]…

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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)	7.17	15.88	-10.55	0	3	0	39	436.482	5	↓ MOL2 SDF SMILES Flexibase

41509986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-[(3-fluorophenyl)methoxy]-2-[(4-phenylphenyl)methylene]benzofuran-3-one (2Z)-6-[(3-fluorophenyl)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)	6.80	15.22	-11.15	0	3	0	39	422.455	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 536149
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 = 536149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=536149&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": "536149"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was