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

69484829

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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)	0.72	8.22	-48.97	1	5	1	51	303.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	6.03	-14.23	0	5	0	49	302.403	4	↓ MOL2 SDF SMILES Flexibase

69491633

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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)	0.71	8.56	-51.58	1	6	1	60	347.464	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	6.37	-15.76	0	6	0	59	346.456	7	↓ MOL2 SDF SMILES Flexibase

69493562

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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)	1.37	9.73	-47.56	1	5	1	51	329.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	7.54	-13.18	0	5	0	49	328.441	6	↓ MOL2 SDF SMILES Flexibase

69704309

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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)	1.70	9.89	-39.68	1	5	1	51	343.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	7.52	-14.08	0	5	0	49	342.468	6	↓ MOL2 SDF SMILES Flexibase

69704310

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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)	1.70	10.01	-44.57	1	5	1	51	343.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	7.89	-13.94	0	5	0	49	342.468	6	↓ MOL2 SDF SMILES Flexibase

69927317

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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)	1.53	8.85	-50.03	1	5	1	51	337.856	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	6.65	-13.22	0	5	0	49	336.848	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 351501
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 = 351501 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=351501&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": "351501"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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