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

36133056

Analogs

37831568
37832667
37832705
37832762
37832763

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)	0.40	5.48	-57.93	1	5	-1	81	254.306	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	3.54	-9.12	2	5	0	78	255.314	6	↓ MOL2 SDF SMILES Flexibase

37829167

Analogs

36785047
36785048
37504611
37504612
35280083

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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	9.5	-57.98	0	4	-1	60	266.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	7.97	-7.93	1	4	0	58	267.369	6	↓ MOL2 SDF SMILES Flexibase

37829279

Analogs

35280083
35280100
35280086
37504930
37504929

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)	2.68	10.41	-61.19	0	4	-1	60	280.388	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.59	-8.65	1	4	0	58	281.396	7	↓ MOL2 SDF SMILES Flexibase

37830605

Analogs

35280083
35280100
35280086
37504930
37504929

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)	2.47	9.9	-60.94	0	4	-1	60	266.361	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	8.08	-8.83	1	4	0	58	267.369	7	↓ MOL2 SDF SMILES Flexibase

37832705

Analogs

36133056
35280083
35280086
35280100
36133063

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)	1.01	7.97	-62.62	0	5	-1	70	268.333	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	6.08	-10.27	1	5	0	67	269.341	7	↓ MOL2 SDF SMILES Flexibase

37835972

Analogs

38100250

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)	1.27	9.73	-67.44	0	6	-1	87	296.343	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	7.25	-16.29	1	6	0	84	297.351	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 64715
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 = 64715 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=64715&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": "64715"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results