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

20895159

Analogs

22173983
70303679
6834820

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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)	0.75	5.62	-24.89	0	6	0	67	287.319	2	↓ MOL2 SDF SMILES Flexibase

69133156

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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)	1.45	5.16	-60.48	2	5	1	63	274.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.83	-15.37	1	5	0	58	273.336	2	↓ MOL2 SDF SMILES Flexibase

69133157

Analogs

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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)	1.45	5.69	-61.97	2	5	1	63	274.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.37	-14.8	1	5	0	58	273.336	2	↓ MOL2 SDF SMILES Flexibase

69133158

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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)	1.45	5.73	-57.95	2	5	1	63	274.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.39	-15.13	1	5	0	58	273.336	2	↓ MOL2 SDF SMILES Flexibase

69917999

Analogs

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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)	1.57	4.15	-16.4	1	6	0	70	317.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	5.91	-53.42	2	6	1	71	318.397	4	↓ MOL2 SDF SMILES Flexibase

69929686

Analogs

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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)	2.45	4.57	-16.59	1	6	0	70	345.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.76	-58.26	2	6	1	71	346.451	5	↓ MOL2 SDF SMILES Flexibase

69929687

Analogs

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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)	2.45	4.55	-16.34	1	6	0	70	345.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	6.76	-55.7	2	6	1	71	346.451	5	↓ MOL2 SDF SMILES Flexibase

49246544

Analogs

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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)	0.70	5.83	-23.23	0	7	0	76	317.345	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 79528
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 = 79528 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79528&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": "79528"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results