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

41649746

Analogs

12442578
12442669

Draw Identity 99% 90% 80% 70%

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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)	5.00	9.86	-10.81	0	5	0	52	427.5	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	12.69	-47.48	1	5	1	53	428.508	5	↓ MOL2 SDF SMILES Flexibase

41649762

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

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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)	5.69	11.08	-8.69	0	4	0	43	411.501	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	14.05	-44.22	1	4	1	44	412.509	3	↓ MOL2 SDF SMILES Flexibase

41649777

Analogs

12442578
12442511
12442513

Draw Identity 99% 90% 80% 70%

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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)	5.27	10.53	-10.39	0	5	0	52	441.527	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.27	13.38	-50.67	1	5	1	53	442.535	6	↓ MOL2 SDF SMILES Flexibase

41649781

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

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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)	6.14	12.49	-8.51	0	4	0	43	425.528	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.14	14.99	-46.72	1	4	1	44	426.536	4	↓ MOL2 SDF SMILES Flexibase

41660864

Analogs

12442515
12442522
12442516

Draw Identity 99% 90% 80% 70%

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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)	4.63	9.19	-10.93	0	5	0	52	413.473	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.63	12.04	-47.7	1	5	1	53	414.481	5	↓ MOL2 SDF SMILES Flexibase

41660881

Analogs

12442504
12442693
12442691

Draw Identity 99% 90% 80% 70%

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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)	5.32	10.42	-8.66	0	4	0	43	397.474	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.32	13.4	-44.72	1	4	1	44	398.482	3	↓ MOL2 SDF SMILES Flexibase

41660897

Analogs

12442691
12442693

Draw Identity 99% 90% 80% 70%

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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)	4.90	9.87	-10.33	0	5	0	52	427.5	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.90	12.72	-51.2	1	5	1	53	428.508	6	↓ MOL2 SDF SMILES Flexibase

41660902

Analogs

12442691
12442693

Draw Identity 99% 90% 80% 70%

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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)	5.76	11.82	-8.48	0	4	0	43	411.501	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.76	14.33	-47.2	1	4	1	44	412.509	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561516
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 = 561516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561516&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": "561516"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results