ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62460321

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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)	3.11	8.26	-43.84	2	5	1	46	324.832	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.06	-6.51	1	5	0	45	323.824	4	↓ MOL2 SDF SMILES Flexibase

56702119

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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)	2.98	8.66	-52.18	2	5	1	46	322.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	6.44	-13.36	1	5	0	45	321.396	5	↓ MOL2 SDF SMILES Flexibase

56750066

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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)	3.90	10.29	-43.12	2	5	1	46	332.468	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	8.09	-7.64	1	5	0	45	331.46	7	↓ MOL2 SDF SMILES Flexibase

56760136

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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)	3.75	10.01	-47.05	2	5	1	46	332.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	7.8	-9.36	1	5	0	45	331.46	6	↓ MOL2 SDF SMILES Flexibase

56760137

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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)	3.75	9.98	-46.21	2	5	1	46	332.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	7.78	-8.71	1	5	0	45	331.46	6	↓ MOL2 SDF SMILES Flexibase

56771786

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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)	3.81	9.83	-43.4	2	5	1	46	372.411	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	7.63	-8.75	1	5	0	45	371.403	6	↓ MOL2 SDF SMILES Flexibase

52494881

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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)	3.25	8.39	-45.07	2	5	1	46	369.283	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	6.18	-8.67	1	5	0	45	368.275	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101178
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 = 101178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101178&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": "101178"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results