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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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62320990

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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)	1.06	6.41	-57.33	1	6	0	72	287.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	5.94	-58.99	0	6	-1	70	286.311	4	↓ MOL2 SDF SMILES Flexibase

62321055

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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)	0.53	5.22	-33.98	3	7	1	94	274.304	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	4.76	-15.57	2	7	0	93	273.296	3	↓ MOL2 SDF SMILES Flexibase

62321057

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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)	0.53	5.15	-37.29	3	7	1	94	274.304	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	4.68	-17	2	7	0	93	273.296	3	↓ MOL2 SDF SMILES Flexibase

62321128

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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)	0.91	6.2	-34.02	2	7	1	80	288.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	5.73	-15.8	1	7	0	79	287.323	4	↓ MOL2 SDF SMILES Flexibase

62321132

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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)	0.91	6.09	-36.57	2	7	1	80	288.331	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	5.62	-16.27	1	7	0	79	287.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	8.44	-120.1	3	7	2	81	289.339	4	↓ MOL2 SDF SMILES Flexibase

62321333

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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	4.96	-34.17	4	8	1	106	289.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	4.5	-15.87	3	8	0	105	288.311	4	↓ MOL2 SDF SMILES Flexibase

62321335

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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	4.91	-37.96	4	8	1	106	289.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	4.44	-17.26	3	8	0	105	288.311	4	↓ MOL2 SDF SMILES Flexibase

62321428

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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)	1.02	5.09	-28.32	3	4	1	48	243.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	4.63	-9.41	2	4	0	47	242.326	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	6.87	-45.53	3	4	1	48	243.334	2	↓ MOL2 SDF SMILES Flexibase

62321488

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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)	1.02	5.1	-28.71	3	4	1	48	243.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	4.64	-9.48	2	4	0	47	242.326	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	7.35	-103.44	4	4	2	50	244.342	2	↓ MOL2 SDF SMILES Flexibase

63011624

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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)	0.74	4.43	-29.52	3	4	1	48	247.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	3.96	-11	2	4	0	47	246.289	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	6.19	-50.29	3	4	1	48	247.297	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98684
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 = 98684 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98684&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": "98684"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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