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ZINC 12

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ZINC Item

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54697093

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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)	0.88	4.71	-40.21	2	4	1	47	195.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	3.42	-7.74	1	4	0	43	194.282	2	↓ MOL2 SDF SMILES Flexibase

54697094

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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)	0.88	4.73	-39.92	2	4	1	47	195.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	3.51	-7.11	1	4	0	43	194.282	2	↓ MOL2 SDF SMILES Flexibase

54697509

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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)	1.38	5.48	-40.15	2	4	1	47	209.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	4.19	-7.57	1	4	0	43	208.309	3	↓ MOL2 SDF SMILES Flexibase

54697511

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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)	1.38	5.5	-39.8	2	4	1	47	209.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	4.27	-6.9	1	4	0	43	208.309	3	↓ MOL2 SDF SMILES Flexibase

54697839

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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)	1.36	5.16	-40.01	2	4	1	47	209.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	3.87	-7.67	1	4	0	43	208.309	2	↓ MOL2 SDF SMILES Flexibase

54697841

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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)	1.36	5.18	-39.6	2	4	1	47	209.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	3.95	-7.02	1	4	0	43	208.309	2	↓ MOL2 SDF SMILES Flexibase

54698763

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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	5.72	-39.98	2	4	1	47	223.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.43	-7.43	1	4	0	43	222.336	2	↓ MOL2 SDF SMILES Flexibase

54698765

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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	5.73	-39.67	2	4	1	47	223.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.51	-6.82	1	4	0	43	222.336	2	↓ MOL2 SDF SMILES Flexibase

54699026

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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)	1.62	5.94	-39.81	2	4	1	47	223.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.71	-7.11	1	4	0	43	222.336	3	↓ MOL2 SDF SMILES Flexibase

54699027

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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)	1.62	5.95	-39.41	2	4	1	47	223.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.79	-6.5	1	4	0	43	222.336	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 143440
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 = 143440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=143440&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": "143440"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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