ZINC 12

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ZINC Item

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69496682

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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)	1.95	5.5	-28.94	2	3	1	39	209.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.88	-5.78	1	3	0	38	208.305	4	↓ MOL2 SDF SMILES Flexibase

69496683

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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)	1.95	5.89	-28.77	2	3	1	39	209.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.44	-5.11	1	3	0	38	208.305	4	↓ MOL2 SDF SMILES Flexibase

69497821

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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)	2.88	8.11	-35.48	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	6.75	-6.63	1	3	0	30	235.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	8.48	-100.28	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase

69497824

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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)	2.88	8.01	-36.46	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	7.58	-4.22	1	3	0	30	235.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	7.99	-27.12	2	3	1	31	236.383	6	↓ MOL2 SDF SMILES Flexibase

69497825

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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)	3.38	9.27	-102.08	3	3	2	36	251.418	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	7.71	-4.38	1	3	0	30	249.402	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	8.87	-35.92	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase

69497826

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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)	3.38	9.08	-101.17	3	3	2	36	251.418	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	8.76	-36.97	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	7.99	-5.59	1	3	0	30	249.402	7	↓ MOL2 SDF SMILES Flexibase

69497827

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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)	2.88	8.51	-101.03	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	8.11	-35.92	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	6.96	-4.71	1	3	0	30	235.375	6	↓ MOL2 SDF SMILES Flexibase

69497830

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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)	2.88	8.32	-100.25	3	3	2	36	237.391	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	7.24	-5.94	1	3	0	30	235.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	8.02	-37	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 357377
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 = 357377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=357377&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": "357377"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results