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

53376905

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)	1.05	2.74	-47.51	2	4	1	51	261.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	0.46	-10.11	1	4	0	49	260.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	1.63	-58.6	2	4	1	54	261.411	5	↓ MOL2 SDF SMILES Flexibase

53376909

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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)	1.05	2.74	-48.77	2	4	1	51	261.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	1.62	-58.64	2	4	1	54	261.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	0.48	-10.83	1	4	0	49	260.403	5	↓ MOL2 SDF SMILES Flexibase

53381935

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)	1.42	3.09	-46.63	2	4	1	51	275.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	0.99	-10.08	1	4	0	49	274.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.25	-142.44	3	4	2	55	276.446	6	↓ MOL2 SDF SMILES Flexibase

53381938

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)	1.42	3.13	-47.93	2	4	1	51	275.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	1.09	-10.61	1	4	0	49	274.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.28	-142.55	3	4	2	55	276.446	6	↓ MOL2 SDF SMILES Flexibase

53492521

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)	1.38	2.52	-49.64	2	4	1	54	275.438	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	1.36	-10.24	1	4	0	49	274.43	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	4.49	-141.23	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase

53492523

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)	1.38	2.63	-51.23	2	4	1	54	275.438	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	1.08	-10.14	1	4	0	49	274.43	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	4.57	-142.32	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 53817
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 = 53817 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=53817&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": "53817"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results