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ZINC 12

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ZINC Item

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53521683

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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)	2.48	8.7	-51.24	2	3	1	34	230.335	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	9.19	-103.87	3	3	2	36	231.343	5	↓ MOL2 SDF SMILES Flexibase

53521686

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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)	2.48	8.81	-51.04	2	3	1	34	230.335	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	9.3	-103.67	3	3	2	36	231.343	5	↓ MOL2 SDF SMILES Flexibase

53522535

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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)	3.28	9.94	-51.21	2	3	1	34	258.389	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	10.42	-104.63	3	3	2	36	259.397	5	↓ MOL2 SDF SMILES Flexibase

53522537

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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)	3.28	10.04	-50.97	2	3	1	34	258.389	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	10.51	-104.41	3	3	2	36	259.397	5	↓ MOL2 SDF SMILES Flexibase

53522563

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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)	2.60	9.63	-52.99	2	3	1	34	244.362	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	10.11	-105.99	3	3	2	36	245.37	5	↓ MOL2 SDF SMILES Flexibase

53531065

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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)	2.71	8.83	-55.78	2	3	1	34	266.315	5	↓ MOL2 SDF SMILES Flexibase

53531070

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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)	2.71	8.94	-55.63	2	3	1	34	266.315	5	↓ MOL2 SDF SMILES Flexibase

53531109

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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)	2.03	8.53	-57.54	2	3	1	34	252.288	5	↓ MOL2 SDF SMILES Flexibase

62808229

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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)	3.14	9.12	-52.26	2	3	1	34	258.389	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	9.4	-97.46	3	3	2	36	259.397	6	↓ MOL2 SDF SMILES Flexibase

62808230

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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)	3.14	9.21	-51.79	2	3	1	34	258.389	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	9.51	-96.83	3	3	2	36	259.397	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 72481
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 = 72481 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=72481&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": "72481"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results