ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53488897

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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	6.01	-38.74	2	2	1	20	229.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.72	-120.43	3	2	2	21	230.421	4	↓ MOL2 SDF SMILES Flexibase

53488899

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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	5.97	-38.89	2	2	1	20	229.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.7	-120.19	3	2	2	21	230.421	4	↓ MOL2 SDF SMILES Flexibase

69761940

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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	5.48	-41.41	2	2	1	20	229.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.5	-118.41	3	2	2	21	230.421	4	↓ MOL2 SDF SMILES Flexibase

69761941

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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	5.52	-41.25	2	2	1	20	229.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	7.54	-118.2	3	2	2	21	230.421	4	↓ MOL2 SDF SMILES Flexibase

69761956

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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)	2.57	6.34	-36.98	2	2	1	20	243.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	8.34	-111	3	2	2	21	244.448	4	↓ MOL2 SDF SMILES Flexibase

69761957

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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)	2.57	6.44	-38.94	2	2	1	20	243.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	8.1	-117.86	3	2	2	21	244.448	4	↓ MOL2 SDF SMILES Flexibase

69909792

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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)	2.64	6.35	-41.76	2	2	1	20	243.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	8.46	-122.52	3	2	2	21	244.448	4	↓ MOL2 SDF SMILES Flexibase

69909793

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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)	2.64	6.83	-42.09	2	2	1	20	243.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	8.52	-121.56	3	2	2	21	244.448	4	↓ MOL2 SDF SMILES Flexibase

69909794

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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)	2.64	6.82	-41.98	2	2	1	20	243.44	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	8.52	-121.51	3	2	2	21	244.448	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66857
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 = 66857 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66857&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": "66857"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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