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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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53387605

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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)	1.14	5.76	-36.41	2	3	1	26	247.362	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	4.61	-39.23	2	3	1	29	247.362	5	↓ MOL2 SDF SMILES Flexibase

53387607

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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)	1.14	5.85	-35.56	2	3	1	26	247.362	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	4.62	-39.08	2	3	1	29	247.362	5	↓ MOL2 SDF SMILES Flexibase

53387653

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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)	1.82	6.66	-38.64	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.35	-38.52	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

53387655

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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)	1.82	6.37	-36.83	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	4.99	-36.22	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

53387657

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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)	1.82	6.42	-36.85	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.09	-37.84	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

53387658

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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)	1.82	7	-37.59	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.31	-38.2	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

53493204

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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)	1.47	6.07	-33.77	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	5.38	-36.76	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

53493205

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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)	1.47	7.72	-30.8	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	5.61	-37.38	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

53493207

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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)	1.47	6.17	-30.99	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	5.39	-37.16	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

53493209

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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)	1.47	7.82	-31.13	2	3	1	26	261.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	5.62	-36.92	2	3	1	29	261.389	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 55584
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 = 55584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=55584&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": "55584"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results