ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69944481

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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)	1.11	3.98	-32.67	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	0.89	-39.91	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	2.81	-109.59	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

69944482

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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)	1.11	3.21	-30.91	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	0.87	-45.54	3	3	1	34	226.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	2.78	-115.26	4	3	2	35	227.396	2	↓ MOL2 SDF SMILES Flexibase

69944971

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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	5.3	-103.98	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	1.92	-0.59	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	3.36	-37.76	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase

69944972

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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	5.15	-104.26	3	2	2	21	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	1.81	-0.65	1	2	0	15	182.311	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	3.21	-38.23	2	2	1	20	183.319	1	↓ MOL2 SDF SMILES Flexibase

69944973

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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)	1.07	0.85	-25.92	3	3	1	37	199.318	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.31	-102.74	4	3	2	41	200.326	1	↓ MOL2 SDF SMILES Flexibase

69944975

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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)	1.07	1.22	-26.35	3	3	1	37	199.318	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.68	-103.43	4	3	2	41	200.326	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 502724
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 = 502724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=502724&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": "502724"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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