ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62935087

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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)	1.90	8.19	-47.87	1	4	0	57	276.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.65	-48.89	0	4	-1	56	275.353	3	↓ MOL2 SDF SMILES Flexibase

62935088

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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)	1.90	8.16	-45.76	1	4	0	57	276.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.69	-49.89	0	4	-1	56	275.353	3	↓ MOL2 SDF SMILES Flexibase

62936698

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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)	2.23	8.74	-46.4	1	4	0	57	290.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.26	-49.52	0	4	-1	56	289.38	4	↓ MOL2 SDF SMILES Flexibase

62936699

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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)	2.23	8.66	-44.54	1	4	0	57	290.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.18	-48.92	0	4	-1	56	289.38	4	↓ MOL2 SDF SMILES Flexibase

62937603

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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)	2.79	9.43	-47.43	1	4	0	57	304.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.89	-55.92	0	4	-1	56	303.407	5	↓ MOL2 SDF SMILES Flexibase

62937604

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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)	2.79	9.37	-44.05	1	4	0	57	304.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.83	-47.09	0	4	-1	56	303.407	5	↓ MOL2 SDF SMILES Flexibase

54991437

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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)	2.33	6.76	-42.07	2	4	1	46	344.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.71	-15.27	1	4	0	45	343.374	5	↓ MOL2 SDF SMILES Flexibase

54991438

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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)	2.33	6.78	-39.03	2	4	1	46	344.382	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.86	-12.68	1	4	0	45	343.374	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 311233
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 = 311233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=311233&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": "311233"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results