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

38128659

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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)	2.20	7.88	-39.89	3	1	1	28	264.439	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.56	-2.97	2	1	0	26	263.431	3	↓ MOL2 SDF SMILES Flexibase

38128660

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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)	2.20	7.91	-37.16	3	1	1	28	264.439	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.58	-3.19	2	1	0	26	263.431	3	↓ MOL2 SDF SMILES Flexibase

38132725

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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)	4.46	9.67	-34.45	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	8.38	-3.1	1	1	0	12	277.458	4	↓ MOL2 SDF SMILES Flexibase

38132726

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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)	4.46	9.68	-32.25	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	8.45	-2.89	1	1	0	12	277.458	4	↓ MOL2 SDF SMILES Flexibase

38132975

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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)	4.83	10.49	-32.64	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.83	9.31	-2.97	1	1	0	12	291.485	5	↓ MOL2 SDF SMILES Flexibase

38132976

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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)	4.83	10.52	-30.62	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.83	9.4	-2.73	1	1	0	12	291.485	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 588292
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 = 588292 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=588292&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": "588292"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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