ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52831984

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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)	-0.82	3.29	-42.59	3	5	1	71	190.23	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	2.9	-12.3	2	5	0	70	189.222	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.82	3.76	-96.35	4	5	2	72	191.238	3	↓ MOL2 SDF SMILES Flexibase

13282137

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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)	1.83	6.49	-16.62	0	6	0	64	313.729	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	6.91	-42.29	1	6	1	65	314.737	5	↓ MOL2 SDF SMILES Flexibase

13282138

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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)	1.83	6	-15.99	0	6	0	64	313.729	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	6.5	-42.08	1	6	1	65	314.737	5	↓ MOL2 SDF SMILES Flexibase

69964353

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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)	0.85	4.1	-10.31	1	5	0	64	218.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	4.58	-32.1	2	5	1	65	219.268	4	↓ MOL2 SDF SMILES Flexibase

69964364

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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)	2.09	7.88	-11.72	0	4	0	44	236.706	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	8.36	-34.39	1	4	1	45	237.714	4	↓ MOL2 SDF SMILES Flexibase

69964677

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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)	0.70	4.24	-10.21	2	5	0	70	217.276	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	5.12	-91.95	4	5	2	72	219.292	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	4.72	-32	3	5	1	71	218.284	4	↓ MOL2 SDF SMILES Flexibase

69964959

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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)	1.25	6.69	-11.41	0	4	0	44	188.234	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	7.17	-32.5	1	4	1	45	189.242	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26131
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 = 26131 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26131&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": "26131"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results