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

37827687

Analogs

45821214
45821215
28901064
28901068
28901071

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)	3.00	9.68	-46.38	0	4	-1	60	324.809	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	7.83	-12.41	1	4	0	58	325.817	4	↓ MOL2 SDF SMILES Flexibase

37827688

Analogs

45821214
45821215
28901064
28901068
28901071

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)	3.00	9.33	-50.03	0	4	-1	60	324.809	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	7.14	-6.52	1	4	0	58	325.817	4	↓ MOL2 SDF SMILES Flexibase

37828716

Analogs

45821216
45821217
35716806
35716808
28901149

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)	2.58	9.17	-48.54	0	4	-1	60	304.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	7.62	-15.23	1	4	0	58	305.399	4	↓ MOL2 SDF SMILES Flexibase

37828717

Analogs

45821216
45821217
35716806
35716808
28901149

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)	2.58	9.26	-50.86	0	4	-1	60	304.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	6.92	-8.76	1	4	0	58	305.399	4	↓ MOL2 SDF SMILES Flexibase

37832432

Analogs

48641897
48641899
48641903
48641905
48641907

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)	2.94	9.66	-49.07	0	4	-1	60	369.26	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	7.82	-14.4	1	4	0	58	370.268	4	↓ MOL2 SDF SMILES Flexibase

37832433

Analogs

48641897
48641899
48641903
48641905
48641907

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)	2.94	9.32	-52.22	0	4	-1	60	369.26	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	7.13	-7.86	1	4	0	58	370.268	4	↓ MOL2 SDF SMILES Flexibase

67974516

Analogs

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)	2.22	6.1	-9.34	1	3	0	41	277.389	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 580428
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 = 580428 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=580428&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": "580428"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results