ZINC 12

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)	1.68	3.21	-7.59	2	6	0	71	281.356	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	5.55	-40.91	3	6	1	72	282.364	5	↓ MOL2 SDF SMILES Flexibase

69130299

Analogs

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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)	1.68	3.15	-7.36	2	6	0	71	281.356	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	5.5	-40.62	3	6	1	72	282.364	5	↓ MOL2 SDF SMILES Flexibase

69130865

Analogs

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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)	2.55	6.59	-37.58	3	6	1	72	310.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	4.3	-6.96	2	6	0	71	309.41	6	↓ MOL2 SDF SMILES Flexibase

69130867

Analogs

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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)	2.55	6.67	-33.94	3	6	1	72	310.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	4.8	-5.77	2	6	0	71	309.41	6	↓ MOL2 SDF SMILES Flexibase

69147349

Analogs

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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)	1.92	3.79	-7.38	2	6	0	71	295.383	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.14	-40.96	3	6	1	72	296.391	5	↓ MOL2 SDF SMILES Flexibase

69147350

Analogs

42685918

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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)	1.92	3.74	-7.18	2	6	0	71	295.383	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.09	-40.72	3	6	1	72	296.391	5	↓ MOL2 SDF SMILES Flexibase

69148083

Analogs

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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)	2.40	6.72	-41.44	3	6	1	72	310.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	4.38	-7.39	2	6	0	71	309.41	5	↓ MOL2 SDF SMILES Flexibase

69148085

Analogs

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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)	2.40	6.67	-41.09	3	6	1	72	310.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	4.33	-7.17	2	6	0	71	309.41	5	↓ MOL2 SDF SMILES Flexibase

69148089

Analogs

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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)	2.40	6.74	-40.32	3	6	1	72	310.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	4.76	-7.34	2	6	0	71	309.41	5	↓ MOL2 SDF SMILES Flexibase

69148092

Analogs

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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)	2.40	6.69	-40.07	3	6	1	72	310.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	4.71	-7.09	2	6	0	71	309.41	5	↓ MOL2 SDF SMILES Flexibase

69150156

Analogs

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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)	1.92	6.16	-41.81	3	6	1	72	296.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	3.8	-7.52	2	6	0	71	295.383	5	↓ MOL2 SDF SMILES Flexibase

69150159

Analogs

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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)	1.92	6.4	-36.35	3	6	1	72	296.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.37	-6.15	2	6	0	71	295.383	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110054
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 = 110054 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110054&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": "110054"        

    });
</script>

ZINC 12

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