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ZINC 12

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ZINC Item

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62798424

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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)	0.13	6.46	-87.22	4	3	2	41	248.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.95	-43.92	3	3	1	40	247.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	6.16	-34.11	3	3	1	40	247.362	4	↓ MOL2 SDF SMILES Flexibase

62798425

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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)	0.13	6.46	-85.79	4	3	2	41	248.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.95	-45.98	3	3	1	40	247.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	6.17	-34.44	3	3	1	40	247.362	4	↓ MOL2 SDF SMILES Flexibase

62799044

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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)	2.38	8.12	-81.36	3	3	2	30	262.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	5.61	-39.17	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

62799045

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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)	2.38	8.27	-81.38	3	3	2	30	262.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	5.76	-39.96	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

62799526

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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)	2.76	8.95	-80.35	3	3	2	30	276.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.45	-37.55	2	3	1	29	275.416	6	↓ MOL2 SDF SMILES Flexibase

62799527

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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)	2.76	9.13	-80.51	3	3	2	30	276.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.62	-38.47	2	3	1	29	275.416	6	↓ MOL2 SDF SMILES Flexibase

62799898

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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)	3.26	9.72	-81.47	3	3	2	30	290.451	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.2	-38.27	2	3	1	29	289.443	7	↓ MOL2 SDF SMILES Flexibase

62799899

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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)	3.26	9.89	-81.66	3	3	2	30	290.451	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.37	-39.19	2	3	1	29	289.443	7	↓ MOL2 SDF SMILES Flexibase

62800432

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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)	1.83	5.85	-35.12	2	3	1	34	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	3.33	-6.3	1	3	0	33	247.338	4	↓ MOL2 SDF SMILES Flexibase

62800433

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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)	1.83	5.85	-36.01	2	3	1	34	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	3.33	-6.05	1	3	0	33	247.338	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 273348
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 = 273348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=273348&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": "273348"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results