ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

42031484

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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)	1.44	8.99	-64.81	0	5	-1	71	250.322	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.92	-11.23	1	5	0	68	251.33	5	↓ MOL2 SDF SMILES Flexibase

42031513

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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)	1.71	9.47	-42.41	0	5	-1	71	264.349	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.71	7.49	-10.02	1	5	0	68	265.357	6	↓ MOL2 SDF SMILES Flexibase

42031542

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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)	1.30	8.32	-66.03	0	5	-1	71	250.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	6.38	-14.22	1	5	0	68	251.33	4	↓ MOL2 SDF SMILES Flexibase

42031571

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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)	1.57	8.83	-61.54	0	5	-1	71	264.349	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	6.83	-11.5	1	5	0	68	265.357	5	↓ MOL2 SDF SMILES Flexibase

42031601

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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)	0.56	7.36	-66.63	0	5	-1	71	222.268	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	5.77	-12.2	1	5	0	68	223.276	3	↓ MOL2 SDF SMILES Flexibase

42031629

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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)	0.83	7.97	-43.03	0	5	-1	71	236.295	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	5.99	-11.47	1	5	0	68	237.303	4	↓ MOL2 SDF SMILES Flexibase

42031712

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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)	0.94	8.24	-65.63	0	5	-1	71	236.295	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.94	6.17	-11.66	1	5	0	68	237.303	4	↓ MOL2 SDF SMILES Flexibase

42031740

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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)	1.21	8.72	-41.89	0	5	-1	71	250.322	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	6.74	-10.45	1	5	0	68	251.33	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 606789
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 = 606789 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=606789&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": "606789"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results