ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62933069

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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)	1.11	9.15	-92.64	2	5	1	72	248.306	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	7.88	-50.61	0	5	-1	69	246.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	8.71	-49.04	1	5	0	70	247.298	2	↓ MOL2 SDF SMILES Flexibase

62933070

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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)	1.11	9.14	-91.98	2	5	1	72	248.306	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	7.93	-48.6	0	5	-1	69	246.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	8.7	-48.56	1	5	0	70	247.298	2	↓ MOL2 SDF SMILES Flexibase

62933719

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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	9.65	-82.46	2	5	1	72	262.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	8.37	-49.94	0	5	-1	69	260.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	9.22	-33.23	1	5	0	70	261.325	3	↓ MOL2 SDF SMILES Flexibase

62933720

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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	9.61	-91.15	2	5	1	72	262.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	8.46	-49.14	0	5	-1	69	260.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	9.18	-47.54	1	5	0	70	261.325	3	↓ MOL2 SDF SMILES Flexibase

62934315

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)	2.00	10.42	-82.43	2	5	1	72	276.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	9.13	-50.27	0	5	-1	69	274.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	9.98	-33.19	1	5	0	70	275.352	4	↓ MOL2 SDF SMILES Flexibase

62934316

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)	2.00	10.37	-87.89	2	5	1	72	276.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	9.22	-49.51	0	5	-1	69	274.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	9.93	-37.88	1	5	0	70	275.352	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 310802
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 = 310802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=310802&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": "310802"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results