ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69805514

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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)	2.25	8.53	-10.81	1	3	0	34	225.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	8.4	-46.68	0	3	-1	31	224.353	3	↓ MOL2 SDF SMILES Flexibase

69805515

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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)	2.25	8.64	-10.97	1	3	0	34	225.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	8.47	-46.7	0	3	-1	31	224.353	3	↓ MOL2 SDF SMILES Flexibase

69805517

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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)	1.59	8.06	-12.84	1	3	0	34	197.307	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.21	-46.56	0	3	-1	31	196.299	2	↓ MOL2 SDF SMILES Flexibase

69805519

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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)	1.59	7.98	-12.69	1	3	0	34	197.307	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.12	-46.3	0	3	-1	31	196.299	2	↓ MOL2 SDF SMILES Flexibase

69805520

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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)	1.68	7.66	-11.57	1	3	0	34	211.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	7.79	-46.74	0	3	-1	31	210.326	2	↓ MOL2 SDF SMILES Flexibase

69805522

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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)	1.68	7.63	-11.38	1	3	0	34	211.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	7.78	-46.69	0	3	-1	31	210.326	2	↓ MOL2 SDF SMILES Flexibase

69805525

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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)	2.74	8.95	-9.85	1	3	0	34	239.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.84	-46.67	0	3	-1	31	238.38	3	↓ MOL2 SDF SMILES Flexibase

69805527

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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)	2.74	8.87	-10.08	1	3	0	34	239.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.9	-46.88	0	3	-1	31	238.38	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 464326
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 = 464326 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=464326&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": "464326"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results