ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70339736

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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	5.22	-43.65	3	4	1	63	266.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.82	-12.24	2	4	0	61	265.316	3	↓ MOL2 SDF SMILES Flexibase

70339868

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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)	3.00	7.68	-13.03	0	3	0	35	270.719	2	↓ MOL2 SDF SMILES Flexibase

70339876

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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)	2.19	7.55	-15.61	0	4	0	59	261.284	2	↓ MOL2 SDF SMILES Flexibase

70339891

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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)	2.24	6.54	-21.93	2	4	0	61	295.367	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	6.91	-56.08	3	4	1	62	296.375	3	↓ MOL2 SDF SMILES Flexibase

70340004

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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)	2.56	8.19	-33.28	2	4	1	48	280.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	7.72	-12.12	1	4	0	47	279.343	4	↓ MOL2 SDF SMILES Flexibase

70340005

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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)	2.18	7.39	-33.8	2	4	1	48	266.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	6.91	-12.52	1	4	0	47	265.316	3	↓ MOL2 SDF SMILES Flexibase

70340006

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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)	1.81	6.48	-35.67	3	4	1	62	252.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	6	-12.18	2	4	0	61	251.289	2	↓ MOL2 SDF SMILES Flexibase

70340012

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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)	1.57	5.91	-13.01	3	5	0	73	266.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	6.38	-33.73	4	5	1	74	267.312	3	↓ MOL2 SDF SMILES Flexibase

70340121

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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)	2.01	7.81	-68.85	0	5	-1	75	279.275	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	8.22	-49.85	1	5	0	76	280.283	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 539272
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 = 539272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=539272&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": "539272"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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