ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52831280

Analogs

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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)	0.99	5.35	-43.63	2	4	1	42	207.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	5.53	-83.44	3	4	2	43	208.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	5.52	-81.78	3	4	2	43	208.309	3	↓ MOL2 SDF SMILES Flexibase

52831282

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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)	0.99	5.35	-43.63	2	4	1	42	207.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	5.52	-81.77	3	4	2	43	208.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	5.53	-83.46	3	4	2	43	208.309	3	↓ MOL2 SDF SMILES Flexibase

52831567

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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)	0.40	3.13	-48.5	3	4	1	54	193.274	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	3.29	-87.61	4	4	2	56	194.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	3.29	-86.03	4	4	2	56	194.282	3	↓ MOL2 SDF SMILES Flexibase

52831569

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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)	0.40	3.13	-48.49	3	4	1	54	193.274	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	3.29	-86	4	4	2	56	194.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	3.29	-87.61	4	4	2	56	194.282	3	↓ MOL2 SDF SMILES Flexibase

52831583

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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)	0.73	3.53	-48.83	3	4	1	54	207.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.69	-87.05	4	4	2	56	208.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.69	-86.16	4	4	2	56	208.309	3	↓ MOL2 SDF SMILES Flexibase

52831585

Analogs

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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)	0.73	3.72	-48.89	3	4	1	54	207.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.89	-85.52	4	4	2	56	208.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.89	-86.64	4	4	2	56	208.309	3	↓ MOL2 SDF SMILES Flexibase

52831586

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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)	0.73	3.73	-48.89	3	4	1	54	207.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.9	-85.54	4	4	2	56	208.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.89	-86.64	4	4	2	56	208.309	3	↓ MOL2 SDF SMILES Flexibase

52831588

Analogs

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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)	0.73	3.53	-48.82	3	4	1	54	207.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.71	-87.18	4	4	2	56	208.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.69	-86.25	4	4	2	56	208.309	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25829
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 = 25829 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25829&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": "25829"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results