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

19994487

Analogs

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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)	1.65	2.22	-55.39	1	9	-1	109	373.389	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	3.99	-13.05	2	9	0	106	374.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	3.53	-62.44	2	9	0	110	374.397	5	↓ MOL2 SDF SMILES Flexibase

19995546

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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)	1.78	3.9	-54.26	1	8	-1	100	357.39	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	5.68	-11.84	2	8	0	96	358.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.21	-61.45	2	8	0	101	358.398	5	↓ MOL2 SDF SMILES Flexibase

19995864

Analogs

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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)	1.40	2.98	-53.69	1	8	-1	100	343.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	4.76	-11.89	2	8	0	96	344.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	4.29	-61.3	2	8	0	101	344.371	4	↓ MOL2 SDF SMILES Flexibase

19996428

Analogs

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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)	1.86	4	-43.33	1	7	-1	90	347.782	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	5.31	-54.54	2	7	0	91	348.79	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	5.77	-7.55	2	7	0	87	348.79	3	↓ MOL2 SDF SMILES Flexibase

19996505

Analogs

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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)	2.10	4.91	-47.93	1	7	-1	90	341.391	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	4.2	-49.83	1	7	-1	90	341.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	6.69	-8.65	2	7	0	87	342.399	4	↓ MOL2 SDF SMILES Flexibase

19998142

Analogs

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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)	2.69	5.41	-47.83	1	7	-1	90	355.418	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.19	-8.4	2	7	0	87	356.426	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	6.72	-57.11	2	7	0	91	356.426	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 56414
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 = 56414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=56414&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": "56414"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results