ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52873871

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Popular Name: ethyl ethyl

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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)	3.10	7.72	-40.74	2	6	1	63	340.488	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	5.77	-10.57	1	6	0	62	339.48	7	↓ MOL2 SDF SMILES Flexibase

66697162

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Popular Name: ethyl ethyl

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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)	2.73	7.38	-42.58	2	6	1	63	326.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.16	-10.92	1	6	0	62	325.453	6	↓ MOL2 SDF SMILES Flexibase

65494164

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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)	2.96	7.52	-46.25	3	5	1	66	338.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.72	-10.19	2	5	0	61	337.508	5	↓ MOL2 SDF SMILES Flexibase

65494166

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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)	2.96	7.29	-47	3	5	1	66	338.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.96	-10.5	2	5	0	61	337.508	5	↓ MOL2 SDF SMILES Flexibase

65494169

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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)	2.96	7.28	-46.9	3	5	1	66	338.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.09	-10.61	2	5	0	61	337.508	5	↓ MOL2 SDF SMILES Flexibase

65494172

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)	2.96	7.51	-46	3	5	1	66	338.516	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.3	-10.32	2	5	0	61	337.508	5	↓ MOL2 SDF SMILES Flexibase

69737174

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)	1.37	4.86	-41.68	3	6	1	74	340.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	2.82	-13.41	2	6	0	73	339.48	6	↓ MOL2 SDF SMILES Flexibase

69737175

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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)	1.37	4.88	-42.18	3	6	1	74	340.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	2.41	-14.23	2	6	0	73	339.48	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29696
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 = 29696 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29696&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": "29696"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results