ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

65530908

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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)	3.36	8.9	-51.66	2	4	1	46	319.469	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.69	-9.37	1	4	0	42	318.461	7	↓ MOL2 SDF SMILES Flexibase

65530910

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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)	3.36	8.91	-51.45	2	4	1	46	319.469	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.69	-8.62	1	4	0	42	318.461	7	↓ MOL2 SDF SMILES Flexibase

69901787

Analogs

44513695

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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)	2.31	8.58	-105.91	3	5	2	62	333.476	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.13	-7.55	1	5	0	60	331.46	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.28	-47.54	2	5	1	61	332.468	8	↓ MOL2 SDF SMILES Flexibase

69901791

Analogs

44513695

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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)	2.31	8.63	-105.35	3	5	2	62	333.476	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.24	-7.8	1	5	0	60	331.46	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.37	-47.28	2	5	1	61	332.468	8	↓ MOL2 SDF SMILES Flexibase

69979393

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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)	2.29	8.59	-101.02	3	5	2	62	333.476	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.26	-47	2	5	1	61	332.468	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.13	-8.97	1	5	0	60	331.46	8	↓ MOL2 SDF SMILES Flexibase

69979396

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)	2.29	8.62	-100.77	3	5	2	62	333.476	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.35	-46.97	2	5	1	61	332.468	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.22	-8.53	1	5	0	60	331.46	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 419368
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 = 419368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=419368&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": "419368"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results