ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20129043

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)	2.65	6.67	-38.22	2	4	1	35	277.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.32	-48.02	2	4	1	38	277.388	6	↓ MOL2 SDF SMILES Flexibase

20129044

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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)	2.65	6.66	-36.93	2	4	1	35	277.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.31	-48.55	2	4	1	38	277.388	6	↓ MOL2 SDF SMILES Flexibase

57994146

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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)	3.30	8.48	-114.7	3	4	2	40	357.292	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.3	-49.93	2	4	1	38	356.284	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.26	-37.38	2	4	1	35	356.284	6	↓ MOL2 SDF SMILES Flexibase

57994147

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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)	3.30	8.46	-121.13	3	4	2	40	357.292	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.37	-46.69	2	4	1	38	356.284	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.1	-37.87	2	4	1	35	356.284	6	↓ MOL2 SDF SMILES Flexibase

57994162

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)	3.30	8.46	-104.71	3	4	2	40	357.292	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.28	-41.43	2	4	1	38	356.284	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.22	-35.37	2	4	1	35	356.284	6	↓ MOL2 SDF SMILES Flexibase

57994163

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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)	3.30	8.44	-112.04	3	4	2	40	357.292	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.34	-38.38	2	4	1	38	356.284	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.07	-36.19	2	4	1	35	356.284	6	↓ MOL2 SDF SMILES Flexibase

37301348

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)	2.83	6.42	-37.54	2	4	1	35	342.257	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	5.32	-49.91	2	4	1	38	342.257	6	↓ MOL2 SDF SMILES Flexibase

37301350

Analogs

45663850

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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)	2.70	6.31	-37.64	2	4	1	35	297.806	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	5.21	-50.15	2	4	1	38	297.806	6	↓ MOL2 SDF SMILES Flexibase

37302214

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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)	2.09	5.8	-37.58	2	4	1	35	263.361	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.7	-47.88	2	4	1	38	263.361	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25651
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 = 25651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25651&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": "25651"        

    });
</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