ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35636202

Analogs

44127324

Draw Identity 99% 90% 80% 70%

Popular Name: N-Acetyl-4,6-(p-methoxybenzylidene)-2-deoxy-1-O-methyl-��-D-galactosamine N-Acetyl-4,6-(p-methoxybenzylide…

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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)	0.04	0.75	-16.53	2	8	0	95	353.371	4	↓ MOL2 SDF SMILES Flexibase

35636204

Analogs

22047168
22047173
22047178
22047183

Draw Identity 99% 90% 80% 70%

Popular Name: N-Acetyl-4,6-(p-methoxybenzylidene)-2-deoxy-1-O-methyl-��-D-galactosamine N-Acetyl-4,6-(p-methoxybenzylide…

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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)	0.04	1.48	-8.63	2	8	0	95	353.371	4	↓ MOL2 SDF SMILES Flexibase

35636268

Analogs

22047882
22047888
22047892
22047896

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6S,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aR,6S,7S,8R,8aS)-6-allyl…

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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)	0.62	1.91	-8.43	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

35636272

Analogs

22047882
22047888
22047892
22047896

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aR,6R,7S,8R,8aS)-6-allyl…

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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)	0.62	2.69	-9.57	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

35636274

Analogs

22047882
22047888
22047892
22047896

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aS,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aS,6R,7S,8R,8aS)-6-allyl…

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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)	0.62	2.78	-11.16	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

35636276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aR,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2R,4aR,6R,7S,8R,8aS)-6-allyl…

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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)	0.62	3.11	-10.6	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

35636278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aS,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2R,4aS,6R,7S,8R,8aS)-6-allyl…

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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)	0.62	3.72	-13.25	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

13424980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aR,6R,7S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-ol (2R,4aR,6R,7S,8aR)-6-methoxy-2-p…

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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)	1.12	2.16	-6.76	1	5	0	57	266.293	2	↓ MOL2 SDF SMILES Flexibase

13424981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-ol (2R,4aS,6R,7S,8aR)-6-methoxy-2-p…

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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)	1.12	2.15	-6.37	1	5	0	57	266.293	2	↓ MOL2 SDF SMILES Flexibase

13424982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6S,7S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-ol (2R,4aS,6S,7S,8aR)-6-methoxy-2-p…

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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)	1.12	1.93	-4.55	1	5	0	57	266.293	2	↓ MOL2 SDF SMILES Flexibase

59817360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4aR,6R,7R,8R,8aS)-7-acetamido-2-phenyl-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-4,4a,6,7,8,8 [(2R,4aR,6R,7R,8R,8aS)-7-acetami…

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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)	0.99	6.32	-14.01	2	10	0	121	504.458	10	↓ MOL2 SDF SMILES Flexibase

60020667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dichloroethyl 2,2-dichloroethyl

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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)	5.51	7.19	-8.7	1	6	0	66	436.357	7	↓ MOL2 SDF SMILES Flexibase

60020671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trichloroethyl 2,2,2-trichloroethyl

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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)	6.90	8.76	-5.65	1	6	0	66	596.698	7	↓ MOL2 SDF SMILES Flexibase

60020676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O-[(2R,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8, O-[(2R,4aR,6S,7R,8R,8aS)-6-ethyl…

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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	9.44	-9.37	1	7	0	75	576.973	10	↓ MOL2 SDF SMILES Flexibase

54962372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6S,7R,8S,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-o (2S,4aS,6S,7R,8S,8aR)-7-amino-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)	-0.29	-0.53	-7.05	3	6	0	83	281.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	-0.19	-41.64	4	6	1	85	282.316	2	↓ MOL2 SDF SMILES Flexibase

54962374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6R,7R,8S,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-o (2S,4aS,6R,7R,8S,8aR)-7-amino-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)	-0.29	-0.55	-7.5	3	6	0	83	281.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	-0.23	-47.9	4	6	1	85	282.316	2	↓ MOL2 SDF SMILES Flexibase

54962376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6S,7S,8S,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-o (2S,4aS,6S,7S,8S,8aR)-7-amino-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)	-0.29	-0.74	-6.36	3	6	0	83	281.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	-0.26	-48.78	4	6	1	85	282.316	2	↓ MOL2 SDF SMILES Flexibase

54962378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6R,7S,8S,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-o (2S,4aS,6R,7S,8S,8aR)-7-amino-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)	-0.29	-0.63	-6.33	3	6	0	83	281.308	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	-0.13	-49.39	4	6	1	85	282.316	2	↓ MOL2 SDF SMILES Flexibase

37246044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4aS,6S,7R,8R,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7- [(2S,4aS,6S,7R,8R,8aR)-8-azido-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)	2.24	3.48	-9.1	0	9	0	113	349.343	5	↓ MOL2 SDF SMILES Flexibase

37246046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4aS,6R,7S,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin- [(2S,4aS,6R,7S,8S,8aR)-8-hydroxy…

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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)	0.41	1.11	-16.89	1	8	0	101	360.384	4	↓ MOL2 SDF SMILES Flexibase

37246056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4aS,6S,7R,8S,8aR)-6,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] [(2S,4aS,6S,7R,8S,8aR)-6,8-dimet…

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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)	0.81	2.26	-11.65	0	8	0	90	374.411	5	↓ MOL2 SDF SMILES Flexibase

38599860

Analogs

525986
525989

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6R,7S,8R,8aR)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl N-[(2S,4aR,6R,7S,8R,8aR)-6,8-dih…

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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)	-0.64	-0.09	-11.23	3	7	0	97	309.318	2	↓ MOL2 SDF SMILES Flexibase

38599864

Analogs

525986
525989

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aS,6R,7S,8R,8aR)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl N-[(2R,4aS,6R,7S,8R,8aR)-6,8-dih…

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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)	-0.64	-0.62	-10.63	3	7	0	97	309.318	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4328
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 = 4328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4328&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": "4328"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was