ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

66421103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(2S)-2-(hydroxymethyl)-1-piperidyl]propyl]imidazolidine-2,4-dione 3-[3-[(2S)-2-(hydroxymethyl)-1-p…

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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)	-0.26	1.33	-35.97	3	6	1	74	256.326	5	↓ MOL2 SDF SMILES Flexibase

66421105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(2R)-2-(hydroxymethyl)-1-piperidyl]propyl]imidazolidine-2,4-dione 3-[3-[(2R)-2-(hydroxymethyl)-1-p…

Find On: PubMed — Wikipedia — Google

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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)	-0.26	1.33	-36.34	3	6	1	74	256.326	5	↓ MOL2 SDF SMILES Flexibase

66421192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(3R)-3-ethyl-1-piperidyl]propyl]imidazolidine-2,4-dione 3-[3-[(3R)-3-ethyl-1-piperidyl]p…

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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)	1.13	5.28	-38.39	2	5	1	54	254.354	5	↓ MOL2 SDF SMILES Flexibase

66421194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(3S)-3-ethyl-1-piperidyl]propyl]imidazolidine-2,4-dione 3-[3-[(3S)-3-ethyl-1-piperidyl]p…

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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)	1.13	5.28	-38.35	2	5	1	54	254.354	5	↓ MOL2 SDF SMILES Flexibase

66421222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-1-[3-(2,5-dioxoimidazolidin-1-yl)propyl]piperidine-4-carboxamide N-butyl-1-[3-(2,5-dioxoimidazoli…

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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)	0.79	4.58	-49.15	3	7	1	83	325.433	8	↓ MOL2 SDF SMILES Flexibase

66421711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[4-(hydroxymethyl)-1-piperidyl]propyl]imidazolidine-2,4-dione 3-[3-[4-(hydroxymethyl)-1-piperi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.38	1.34	-40.72	3	6	1	74	256.326	5	↓ MOL2 SDF SMILES Flexibase

66421988

Analogs

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Popular Name: 2-[1-[3-(2,5-dioxoimidazolidin-1-yl)propyl]-4-piperidyl]acetamide 2-[1-[3-(2,5-dioxoimidazolidin-1…

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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)	-0.57	1.42	-43.86	4	7	1	97	283.352	6	↓ MOL2 SDF SMILES Flexibase

66422115

Analogs

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Popular Name: N-[(3R)-1-[3-(2,5-dioxoimidazolidin-1-yl)propyl]-3-piperidyl]acetamide N-[(3R)-1-[3-(2,5-dioxoimidazoli…

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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)	-0.99	2.35	-48.85	3	7	1	83	283.352	5	↓ MOL2 SDF SMILES Flexibase

66422117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-[3-(2,5-dioxoimidazolidin-1-yl)propyl]-3-piperidyl]acetamide N-[(3S)-1-[3-(2,5-dioxoimidazoli…

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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)	-0.99	2.35	-48.55	3	7	1	83	283.352	5	↓ MOL2 SDF SMILES Flexibase

66422975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-isobutoxy-1-piperidyl)propyl]imidazolidine-2,4-dione 3-[3-(4-isobutoxy-1-piperidyl)pr…

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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)	0.24	5.51	-40.86	2	6	1	63	298.407	7	↓ MOL2 SDF SMILES Flexibase

69249762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(2S)-2-(2-hydroxyethyl)-1-piperidyl]propyl]imidazolidine-2,4-dione 3-[3-[(2S)-2-(2-hydroxyethyl)-1-…

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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)	0.01	1.78	-38.26	3	6	1	74	270.353	6	↓ MOL2 SDF SMILES Flexibase

69249764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(2R)-2-(2-hydroxyethyl)-1-piperidyl]propyl]imidazolidine-2,4-dione 3-[3-[(2R)-2-(2-hydroxyethyl)-1-…

Find On: PubMed — Wikipedia — Google

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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)	0.01	1.77	-38.74	3	6	1	74	270.353	6	↓ MOL2 SDF SMILES Flexibase

65170502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-5-isobutyl-5-methyl-imidazolidine-2,4-dione (5S)-3-[(2R)-2-hydroxy-3-(4-meth…

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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)	1.80	5.12	-37.18	3	6	1	74	326.461	6	↓ MOL2 SDF SMILES Flexibase

65511158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-5-isopropyl-5-methyl-imidazolidine-2,4-dione (5S)-3-[(2R)-2-hydroxy-3-(4-meth…

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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)	1.26	4.4	-37.14	3	6	1	74	312.434	5	↓ MOL2 SDF SMILES Flexibase

69875089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-ethyl-3-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-5-isopropyl-imidazolidine-2,4-dione (5S)-5-ethyl-3-[(2R)-2-hydroxy-3…

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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)	1.77	5.13	-37.02	3	6	1	74	326.461	6	↓ MOL2 SDF SMILES Flexibase

69875092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-ethyl-3-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-5-isopropyl-imidazolidine-2,4-dione (5R)-5-ethyl-3-[(2R)-2-hydroxy-3…

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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)	1.77	5.28	-37.03	3	6	1	74	326.461	6	↓ MOL2 SDF SMILES Flexibase

69875096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-ethyl-3-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-5-isopropyl-imidazolidine-2,4-dione (5S)-5-ethyl-3-[(2S)-2-hydroxy-3…

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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)	1.77	5.06	-36.97	3	6	1	74	326.461	6	↓ MOL2 SDF SMILES Flexibase

69875099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-ethyl-3-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-5-isopropyl-imidazolidine-2,4-dione (5R)-5-ethyl-3-[(2S)-2-hydroxy-3…

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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)	1.77	5.22	-37.12	3	6	1	74	326.461	6	↓ MOL2 SDF SMILES Flexibase

41625920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5-dimethyl-3-[3-(1-piperidyl)propyl]imidazolidine-2,4-dione 5,5-dimethyl-3-[3-(1-piperidyl)p…

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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)	1.19	5.42	-36.02	2	5	1	54	254.354	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 287874
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 = 287874 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=287874&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": "287874"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results