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ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49236231

Analogs

42449428

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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)	1.29	7.31	-6.68	0	7	0	80	264.285	4	↓ MOL2 SDF SMILES Flexibase

42448143

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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)	0.59	4.21	-25.92	3	5	1	61	221.284	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.09	-7	2	5	0	60	220.276	3	↓ MOL2 SDF SMILES Flexibase

42448341

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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)	0.90	6.05	-10.44	0	5	0	51	233.271	4	↓ MOL2 SDF SMILES Flexibase

42448357

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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)	0.68	7.23	-38.57	1	6	0	76	249.27	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	7.12	-52.11	0	6	-1	74	248.262	4	↓ MOL2 SDF SMILES Flexibase

42448463

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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)	0.45	3.6	-26.61	2	5	1	56	236.295	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	3.47	-9.4	1	5	0	54	235.287	4	↓ MOL2 SDF SMILES Flexibase

42448477

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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)	0.29	4.22	-47.66	3	5	1	62	235.311	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	3.82	-7.14	2	5	0	60	234.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.29	4.35	-101.17	4	5	2	63	236.319	4	↓ MOL2 SDF SMILES Flexibase

42448495

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)	0.67	6.09	-42.3	2	5	1	51	249.338	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	4.61	-6.53	1	5	0	46	248.33	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	6.22	-95.52	3	5	2	52	250.346	5	↓ MOL2 SDF SMILES Flexibase

42449428

Analogs

49236231

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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)	0.81	4.75	-26.17	3	5	1	61	235.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	4.17	-5.93	2	5	0	60	234.303	3	↓ MOL2 SDF SMILES Flexibase

42449592

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)	1.12	6.1	-9.87	0	5	0	51	247.298	4	↓ MOL2 SDF SMILES Flexibase

42449660

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)	0.67	3.85	-27.29	2	5	1	56	250.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	3.72	-8.04	1	5	0	54	249.314	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544758
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 = 544758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=544758&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": "544758"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results