ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36118477

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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)	-0.63	3.96	-45.02	3	7	1	102	418.473	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.27	-16.29	2	7	0	99	417.465	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.63	5.53	-115.92	4	7	2	104	419.481	5	↓ MOL2 SDF SMILES Flexibase

36118518

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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)	-0.09	3.7	-43.71	3	7	1	94	420.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	6.07	-15.47	2	7	0	91	419.481	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	5.33	-112.97	4	7	2	96	421.497	6	↓ MOL2 SDF SMILES Flexibase

36118549

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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)	-0.89	2.61	-47.16	3	9	1	113	466.514	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	4.98	-18.25	2	9	0	110	465.506	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	3.4	-29.94	2	9	0	115	465.506	7	↓ MOL2 SDF SMILES Flexibase

36118574

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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)	0.30	5.38	-37.42	3	6	1	85	404.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	7.18	-14.35	2	6	0	82	403.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	6.44	-111.55	4	6	2	87	405.498	4	↓ MOL2 SDF SMILES Flexibase

36118595

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)	0.36	4.9	-41.89	3	6	1	85	404.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	7.29	-13.94	2	6	0	82	403.482	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	5.69	-25.48	2	6	0	88	403.482	5	↓ MOL2 SDF SMILES Flexibase

36118649

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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)	0.14	3.32	-45.82	3	7	1	94	440.907	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	5.69	-17.61	2	7	0	91	439.899	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	4.95	-114.91	4	7	2	96	441.915	5	↓ MOL2 SDF SMILES Flexibase

36118658

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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)	0.27	4.02	-43.71	3	8	1	103	464.542	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	6.42	-16.03	2	8	0	100	463.534	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	4.81	-27.9	2	8	0	106	463.534	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 57047
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 = 57047 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57047&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": "57047"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results