ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

59819585

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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)	-0.45	5.32	-64.76	1	6	1	59	256.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.45	4.28	-19.54	0	6	0	57	255.281	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	5.78	-127.92	2	6	2	60	257.297	2	↓ MOL2 SDF SMILES Flexibase

59819587

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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)	-0.45	5.36	-64.64	1	6	1	59	256.289	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.45	4.31	-19.43	0	6	0	57	255.281	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	5.81	-127.83	2	6	2	60	257.297	2	↓ MOL2 SDF SMILES Flexibase

60119806

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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)	3.55	5.01	-29.61	2	5	1	50	326.848	7	↓ MOL2 SDF SMILES Flexibase

1784333

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1261662

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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)	4.67	9.01	-10.99	2	3	0	27	277.437	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.67	9.39	-50.57	3	3	1	32	278.445	5	↓ MOL2 SDF SMILES Flexibase

1784335

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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)	4.67	8.9	-11.21	2	3	0	27	277.437	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.67	9.33	-51.16	3	3	1	32	278.445	5	↓ MOL2 SDF SMILES Flexibase

1788365

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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)	4.89	8.39	-10.36	2	3	0	27	283.828	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	8.75	-53.11	3	3	1	32	284.836	4	↓ MOL2 SDF SMILES Flexibase

1788367

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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)	4.89	8.39	-10.33	2	3	0	27	283.828	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	8.73	-52.87	3	3	1	32	284.836	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100654
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 = 100654 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100654&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": "100654"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results