ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

48962664

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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)	2.04	9.46	-57.32	2	6	1	80	277.279	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	10.38	-49.08	2	6	1	77	277.279	3	↓ MOL2 SDF SMILES Flexibase

48962665

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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)	2.04	10.14	-50.93	2	6	1	80	277.279	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	10.4	-47.78	2	6	1	77	277.279	3	↓ MOL2 SDF SMILES Flexibase

48962694

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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	10.23	-49.56	2	6	1	80	277.279	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	10.38	-50.18	2	6	1	77	277.279	3	↓ MOL2 SDF SMILES Flexibase

48962696

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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	10.13	-51.66	2	6	1	80	277.279	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	10.39	-48.02	2	6	1	77	277.279	3	↓ MOL2 SDF SMILES Flexibase

48962767

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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)	2.56	9.9	-55.92	2	6	1	80	293.734	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	10.82	-48.11	2	6	1	77	293.734	3	↓ MOL2 SDF SMILES Flexibase

48962769

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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)	2.56	10.58	-49.89	2	6	1	80	293.734	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	10.85	-46.83	2	6	1	77	293.734	3	↓ MOL2 SDF SMILES Flexibase

49321811

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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)	2.53	10.66	-48.6	2	6	1	80	293.734	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	10.78	-48.85	2	6	1	77	293.734	3	↓ MOL2 SDF SMILES Flexibase

49321814

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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)	2.53	10.56	-50.43	2	6	1	80	293.734	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	10.82	-46.97	2	6	1	77	293.734	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 254302
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 = 254302 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=254302&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": "254302"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results