ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41649679

Analogs

12442578
12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-2-[(4-phenylphenyl)methylene]-8-(p-tolylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (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)	6.87	14.3	-9.7	0	4	0	43	473.572	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.87	17.14	-51.09	1	4	1	44	474.58	4	↓ MOL2 SDF SMILES Flexibase

41649684

Analogs

12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-chlorophenyl)methyl]-4-methyl-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-8-[(2-chlorophenyl)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)	7.05	14.23	-10.78	0	4	0	43	493.99	4	↓ MOL2 SDF SMILES Flexibase

41649694

Analogs

12442578
12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-fluorophenyl)methyl]-4-methyl-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-8-[(4-fluorophenyl)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)	6.58	13.7	-11.04	0	4	0	43	477.535	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.58	16.55	-57.48	1	4	1	44	478.543	4	↓ MOL2 SDF SMILES Flexibase

41649699

Analogs

12442578
12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-chlorophenyl)methyl]-4-methyl-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-8-[(4-chlorophenyl)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)	7.10	14.15	-10.38	0	4	0	43	493.99	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.10	17	-56.39	1	4	1	44	494.998	4	↓ MOL2 SDF SMILES Flexibase

41649705

Analogs

12442578
12442511
12442513

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1 (2Z)-8-[(3,4-dimethoxyphenyl)met…

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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)	6.06	12.82	-13.76	0	6	0	61	519.597	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.06	15.69	-58.4	1	6	1	62	520.605	6	↓ MOL2 SDF SMILES Flexibase

41649732

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-[(1S)-1-phenylethyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-4-methyl-8-[(1S)-1-phenylet…

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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)	6.98	14.68	-8.84	0	4	0	43	473.572	4	↓ MOL2 SDF SMILES Flexibase

41649738

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-[(1R)-1-phenylethyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-4-methyl-8-[(1R)-1-phenylet…

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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)	6.98	14.46	-9.61	0	4	0	43	473.572	4	↓ MOL2 SDF SMILES Flexibase

41649786

Analogs

12442578
12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-benzyl-4-methyl-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-benzyl-4-methyl-2-[(4-phe…

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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)	6.42	13.63	-9.75	0	4	0	43	459.545	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.42	16.48	-50.64	1	4	1	44	460.553	4	↓ MOL2 SDF SMILES Flexibase

41649839

Analogs

12442578
12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]b (2Z)-8-[(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)	6.47	12.93	-11.46	0	5	0	52	489.571	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.47	15.78	-54.35	1	5	1	53	490.579	5	↓ MOL2 SDF SMILES Flexibase

41649853

Analogs

12442578
12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-methoxyphenyl)methyl]-4-methyl-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]b (2Z)-8-[(2-methoxyphenyl)methyl]…

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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)	6.43	13.08	-11.11	0	5	0	52	489.571	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.43	15.92	-46.42	1	5	1	53	490.579	5	↓ MOL2 SDF SMILES Flexibase

41660770

Analogs

20623366
12442691

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(4-phenylphenyl)methylene]-8-(p-tolylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(4-phenylphenyl)methylen…

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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)	6.49	13.65	-9.74	0	4	0	43	459.545	4	↓ MOL2 SDF SMILES Flexibase

41660781

Analogs

20648504
20647485
20623366

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-chlorophenyl)methyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-8-[(2-chlorophenyl)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)	6.67	13.57	-10.8	0	4	0	43	479.963	4	↓ MOL2 SDF SMILES Flexibase

41660792

Analogs

12442516
20623366

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-fluorophenyl)methyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-8-[(4-fluorophenyl)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)	6.21	13.04	-11.09	0	4	0	43	463.508	4	↓ MOL2 SDF SMILES Flexibase

41660798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-chlorophenyl)methyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-8-[(4-chlorophenyl)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)	6.72	13.5	-10.43	0	4	0	43	479.963	4	↓ MOL2 SDF SMILES Flexibase

41660804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-8-[(3,4-dimethoxyphenyl)met…

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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)	5.69	12.16	-14.26	0	6	0	61	505.57	6	↓ MOL2 SDF SMILES Flexibase

41660828

Analogs

20648504

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (2Z)-8-[(2,4-dichlorophenyl)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)	7.33	14.08	-11.19	0	4	0	43	514.408	4	↓ MOL2 SDF SMILES Flexibase

41660833

Analogs

9422808

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dichlorophenyl)methyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (2Z)-8-[(3,4-dichlorophenyl)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)	7.33	13.94	-11.08	0	4	0	43	514.408	4	↓ MOL2 SDF SMILES Flexibase

41660845

Analogs

12442504
20623366
12442693

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(1S)-1-phenylethyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-on (2Z)-8-[(1S)-1-phenylethyl]-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)	6.60	14.02	-8.84	0	4	0	43	459.545	4	↓ MOL2 SDF SMILES Flexibase

41660851

Analogs

12442504
20623366
12442693

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(1R)-1-phenylethyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-on (2Z)-8-[(1R)-1-phenylethyl]-2-[(…

Find On: PubMed — Wikipedia — Google

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)	6.60	13.89	-9.65	0	4	0	43	459.545	4	↓ MOL2 SDF SMILES Flexibase

41660908

Analogs

20623366
12442691

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-benzyl-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-benzyl-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)	6.04	12.97	-9.7	0	4	0	43	445.518	4	↓ MOL2 SDF SMILES Flexibase

41660968

Analogs

20623366
12442691

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-methoxyphenyl)methyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-8-[(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)	6.10	12.26	-11.52	0	5	0	52	475.544	5	↓ MOL2 SDF SMILES Flexibase

41660980

Analogs

20623366
12442691

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-methoxyphenyl)methyl]-2-[(4-phenylphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-8-[(2-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)	6.05	12.44	-11.1	0	5	0	52	475.544	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.05	15.27	-46.76	1	5	1	53	476.552	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561472
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 = 561472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561472&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": "561472"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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