ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62958913

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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)	3.83	9.53	-40.43	2	2	1	16	277.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	7.29	-2.65	1	2	0	15	276.399	4	↓ MOL2 SDF SMILES Flexibase

62958950

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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)	3.85	9.5	-41.38	2	2	1	16	277.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.27	-3.22	1	2	0	15	276.399	4	↓ MOL2 SDF SMILES Flexibase

62958972

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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)	3.87	9.5	-43.4	2	2	1	16	277.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.25	-2.85	1	2	0	15	276.399	4	↓ MOL2 SDF SMILES Flexibase

62958987

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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)	4.04	10.02	-35.86	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	7.97	-1.44	1	2	0	15	272.436	4	↓ MOL2 SDF SMILES Flexibase

62958988

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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)	4.04	10.02	-35.84	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	7.96	-1.51	1	2	0	15	272.436	4	↓ MOL2 SDF SMILES Flexibase

62959022

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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)	3.71	9.42	-39.35	2	2	1	16	259.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	7.18	-2.03	1	2	0	15	258.409	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 319866
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 = 319866 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=319866&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": "319866"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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