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

12220893

Analogs

12220894

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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)	3.06	-0.58	-14.5	1	6	0	69	400.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	-0.48	-42.11	2	6	1	70	401.49	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	-0.47	-46.4	2	6	1	70	401.49	7	↓ MOL2 SDF SMILES Flexibase

12220894

Analogs

12220893

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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)	3.06	-0.6	-14.42	1	6	0	69	400.482	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	-0.5	-42.35	2	6	1	70	401.49	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	-0.49	-45.69	2	6	1	70	401.49	7	↓ MOL2 SDF SMILES Flexibase

12222445

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)	2.73	0.61	-12.84	0	5	0	51	370.456	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	0.71	-40.65	1	5	1	52	371.464	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	0.72	-42.9	1	5	1	52	371.464	6	↓ MOL2 SDF SMILES Flexibase

12222556

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)	2.53	-1.47	-13.96	1	7	0	78	416.481	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	-1.37	-41.76	2	7	1	80	417.489	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	-1.36	-45.52	2	7	1	80	417.489	8	↓ MOL2 SDF SMILES Flexibase

12222639

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)	2.13	-1.17	-15.28	1	7	0	78	416.481	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	-1.06	-44.51	2	7	1	80	417.489	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	-1.06	-48.3	2	7	1	80	417.489	8	↓ MOL2 SDF SMILES Flexibase

12222700

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)	2.50	-1.44	-13.1	1	6	0	69	386.455	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	-1.34	-40.6	2	6	1	70	387.463	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	-1.33	-43.9	2	6	1	70	387.463	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93549
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 = 93549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93549&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": "93549"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results