ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53927758

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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)	3.50	11.13	-41.37	1	2	1	22	272.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	8.83	-5.07	0	2	0	20	271.404	3	↓ MOL2 SDF SMILES Flexibase

53927760

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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)	3.50	10.92	-41.27	1	2	1	22	272.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	8.59	-6.49	0	2	0	20	271.404	3	↓ MOL2 SDF SMILES Flexibase

53927763

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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)	3.50	10.91	-40.88	1	2	1	22	272.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	8.68	-4.85	0	2	0	20	271.404	3	↓ MOL2 SDF SMILES Flexibase

53927765

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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)	3.50	11.3	-35.76	1	2	1	22	272.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	9.25	-5.77	0	2	0	20	271.404	3	↓ MOL2 SDF SMILES Flexibase

53927766

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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)	4.19	11.77	-41.89	1	2	1	22	286.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.47	-4.98	0	2	0	20	285.431	4	↓ MOL2 SDF SMILES Flexibase

53927768

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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)	4.19	11.27	-41.08	1	2	1	22	286.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	8.77	-5.69	0	2	0	20	285.431	4	↓ MOL2 SDF SMILES Flexibase

53927770

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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)	4.19	11.28	-41.11	1	2	1	22	286.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	8.83	-5.89	0	2	0	20	285.431	4	↓ MOL2 SDF SMILES Flexibase

53927772

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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)	4.19	11.76	-41.76	1	2	1	22	286.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.53	-4.89	0	2	0	20	285.431	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116501
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 = 116501 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116501&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": "116501"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results