ZINC 12

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ZINC Item

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70287794

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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)	1.01	3.7	-40.66	3	4	1	43	276.404	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.33	-3.82	2	4	0	42	275.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	4.3	-90.34	4	4	2	45	277.412	3	↓ MOL2 SDF SMILES Flexibase

70287795

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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)	1.01	3.69	-40.03	3	4	1	43	276.404	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.23	-4.31	2	4	0	42	275.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	4.32	-88.63	4	4	2	45	277.412	3	↓ MOL2 SDF SMILES Flexibase

70287980

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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)	1.99	5.59	-35.76	2	4	1	32	290.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	6.19	-85.65	3	4	2	34	291.439	4	↓ MOL2 SDF SMILES Flexibase

70287981

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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)	1.99	5.57	-35.16	2	4	1	32	290.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	6.2	-84.05	3	4	2	34	291.439	4	↓ MOL2 SDF SMILES Flexibase

70288172

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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)	1.51	4.46	-40.81	3	4	1	43	290.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.08	-3.72	2	4	0	42	289.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	5.05	-90.78	4	4	2	45	291.439	4	↓ MOL2 SDF SMILES Flexibase

70288173

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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)	1.51	4.45	-40.06	3	4	1	43	290.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	3.98	-4.25	2	4	0	42	289.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	5.07	-88.82	4	4	2	45	291.439	4	↓ MOL2 SDF SMILES Flexibase

70288530

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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)	1.31	4.15	-40.17	3	4	1	43	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	3.78	-3.6	2	4	0	42	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	4.76	-90.07	4	4	2	45	291.439	3	↓ MOL2 SDF SMILES Flexibase

70288531

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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)	1.31	3.96	-39.64	3	4	1	43	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	3.5	-4.17	2	4	0	42	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	4.57	-88.55	4	4	2	45	291.439	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 529873
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 = 529873 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=529873&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": "529873"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results