ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37181259

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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)	0.88	3.27	-16.5	3	4	0	76	249.291	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	4.14	-53.41	2	4	-1	79	248.283	3	↓ MOL2 SDF SMILES Flexibase

37192716

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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)	1.66	4.01	-16.12	3	4	0	76	263.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	4.87	-52.43	2	4	-1	79	262.31	3	↓ MOL2 SDF SMILES Flexibase

37193358

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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)	1.25	3.83	-16.42	3	4	0	76	263.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.7	-53.4	2	4	-1	79	262.31	3	↓ MOL2 SDF SMILES Flexibase

37194004

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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)	0.97	3.31	-18.79	3	4	0	76	267.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	4.17	-56.04	2	4	-1	79	266.273	3	↓ MOL2 SDF SMILES Flexibase

37194641

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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)	1.38	3.41	-16.95	3	4	0	76	267.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	4.28	-51.85	2	4	-1	79	266.273	3	↓ MOL2 SDF SMILES Flexibase

37195312

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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)	1.87	3.91	-15.53	3	4	0	76	283.736	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.78	-53.48	2	4	-1	79	282.728	3	↓ MOL2 SDF SMILES Flexibase

37204503

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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)	1.48	3.72	-17.8	3	4	0	76	283.736	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	4.59	-54.98	2	4	-1	79	282.728	3	↓ MOL2 SDF SMILES Flexibase

37205218

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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)	2.02	3.97	-16.36	3	4	0	76	328.187	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.83	-51.42	2	4	-1	79	327.179	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 543992
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 = 543992 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=543992&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": "543992"        

    });
</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