ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53523465

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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)	2.33	6.59	-49.58	2	4	1	52	286.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	5.25	-8.6	1	4	0	47	285.372	5	↓ MOL2 SDF SMILES Flexibase

53523678

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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)	2.71	7.17	-48.21	2	4	1	52	300.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.81	-8.21	1	4	0	47	299.399	5	↓ MOL2 SDF SMILES Flexibase

53523682

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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)	3.13	7.21	-54.08	2	4	1	52	320.825	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	5.87	-8.41	1	4	0	47	319.817	5	↓ MOL2 SDF SMILES Flexibase

53523696

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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)	2.55	7.42	-48.28	2	4	1	52	300.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	6.08	-8.51	1	4	0	47	299.399	5	↓ MOL2 SDF SMILES Flexibase

53523704

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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)	3.07	7.2	-52.12	2	4	1	52	365.276	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	5.86	-8.12	1	4	0	47	364.268	5	↓ MOL2 SDF SMILES Flexibase

53523744

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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)	2.89	7.12	-45.39	2	4	1	52	300.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.91	-8.28	1	4	0	47	299.399	5	↓ MOL2 SDF SMILES Flexibase

53523749

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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)	2.89	7.1	-45.78	2	4	1	52	300.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.93	-8.02	1	4	0	47	299.399	5	↓ MOL2 SDF SMILES Flexibase

53537400

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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)	2.55	7.22	-48.45	2	4	1	52	300.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	5.88	-9.38	1	4	0	47	299.399	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 72827
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 = 72827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=72827&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": "72827"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results