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

37816898

Analogs

45443638
55166065
55166070
37816855

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)	2.15	7.18	-42.44	3	4	1	57	289.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.91	-7.37	2	4	0	56	288.391	6	↓ MOL2 SDF SMILES Flexibase

37816899

Analogs

45443638
55166065
55166070
37816855

Draw Identity 99% 90% 80% 70%

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)	2.15	7.25	-40.71	3	4	1	57	289.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	7.64	-7.7	2	4	0	56	288.391	6	↓ MOL2 SDF SMILES Flexibase

37817620

Analogs

48921764
48921766
55384949
36923802
36923800

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)	3.43	7.26	-40.22	3	3	1	48	328.263	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7	-5.22	2	3	0	46	327.255	5	↓ MOL2 SDF SMILES Flexibase

37817621

Analogs

48921764
48921766
55384949
36923802
36923800

Draw Identity 99% 90% 80% 70%

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)	3.43	7.94	-45.49	3	3	1	48	328.263	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.12	-7.89	2	3	0	46	327.255	5	↓ MOL2 SDF SMILES Flexibase

37823858

Analogs

48735964
48735966
36135198
36135193
36135196

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)	1.64	3.43	-40.32	4	4	1	68	275.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	4.09	-7.56	3	4	0	67	274.364	5	↓ MOL2 SDF SMILES Flexibase

37823859

Analogs

48735964
48735966
36135198
36135193
36135196

Draw Identity 99% 90% 80% 70%

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)	1.64	4.11	-45.83	4	4	1	68	275.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	3.88	-7.81	3	4	0	67	274.364	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 577706
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 = 577706 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=577706&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": "577706"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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