ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36130228

Analogs

37865145

Draw Identity 99% 90% 80% 70%

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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)	2.14	5.05	-6.26	1	3	0	41	225.332	5	↓ MOL2 SDF SMILES Flexibase

36133064

Analogs

37792413
37792414
37832667
37832670
37832705

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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)	0.90	5.86	-57.38	1	5	-1	81	268.333	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	4.04	-8.33	2	5	0	78	269.341	6	↓ MOL2 SDF SMILES Flexibase

37829247

Analogs

35280701
35280680
35280676
37504940
37504939

Draw Identity 99% 90% 80% 70%

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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)	3.19	10.82	-58.99	0	4	-1	60	294.415	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	9.12	-8.38	1	4	0	58	295.423	7	↓ MOL2 SDF SMILES Flexibase

37830573

Analogs

35280701
35280680
35280676
37504940
37504939

Draw Identity 99% 90% 80% 70%

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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)	2.97	10.31	-58.94	0	4	-1	60	280.388	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	8.61	-8.37	1	4	0	58	281.396	7	↓ MOL2 SDF SMILES Flexibase

37830577

Analogs

37365212
37652428
37365204
37652435
37652436

Draw Identity 99% 90% 80% 70%

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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)	3.24	10.17	-49.24	0	4	-1	60	294.415	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	8.2	-5.33	1	4	0	58	295.423	8	↓ MOL2 SDF SMILES Flexibase

37832670

Analogs

36133064
36133082
36133080
36133085
36133084

Draw Identity 99% 90% 80% 70%

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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)	1.52	8.36	-61.05	0	5	-1	70	282.36	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	6.59	-9.87	1	5	0	67	283.368	7	↓ MOL2 SDF SMILES Flexibase

37832672

Analogs

37365365
37365204
37365212
37652428

Draw Identity 99% 90% 80% 70%

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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)	1.79	8.35	-51.59	0	5	-1	70	296.387	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	6.37	-7.08	1	5	0	67	297.395	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 63520
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 = 63520 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63520&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": "63520"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results