ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

23022879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.43	9.41	-14.91	0	6	0	59	428.554	5	↓ MOL2 SDF SMILES Flexibase

23022882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.43	9.29	-14.21	0	6	0	59	428.554	5	↓ MOL2 SDF SMILES Flexibase

23022885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.43	9.26	-14.27	0	6	0	59	428.554	5	↓ MOL2 SDF SMILES Flexibase

23022888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-(2,5-dimethoxyphenyl)pyr…

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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)	3.43	9.42	-14.61	0	6	0	59	428.554	5	↓ MOL2 SDF SMILES Flexibase

23023594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-(3-methoxyphenyl)pyrroli…

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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)	3.42	10.02	-13.32	0	5	0	50	398.528	4	↓ MOL2 SDF SMILES Flexibase

23023597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-(3-methoxyphenyl)pyrroli…

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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)	3.42	9.91	-12.92	0	5	0	50	398.528	4	↓ MOL2 SDF SMILES Flexibase

23023601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-(3-methoxyphenyl)pyrroli…

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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)	3.42	9.92	-12.93	0	5	0	50	398.528	4	↓ MOL2 SDF SMILES Flexibase

23023606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-(3-methoxyphenyl)pyrroli…

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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)	3.42	9.97	-12.98	0	5	0	50	398.528	4	↓ MOL2 SDF SMILES Flexibase

23023657

Analogs

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Popular Name: [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-(2,4-dimethoxyphenyl)pyr…

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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)	3.43	9.42	-14.72	0	6	0	59	428.554	5	↓ MOL2 SDF SMILES Flexibase

23023661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-(2,4-dimethoxyphenyl)pyr…

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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)	3.43	9.31	-13.62	0	6	0	59	428.554	5	↓ MOL2 SDF SMILES Flexibase

23023664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-(2,4-dimethoxyphenyl)pyr…

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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)	3.43	9.27	-13.48	0	6	0	59	428.554	5	↓ MOL2 SDF SMILES Flexibase

23023669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-(2,4-dimethoxyphenyl)pyr…

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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)	3.43	9.46	-14.31	0	6	0	59	428.554	5	↓ MOL2 SDF SMILES Flexibase

23023691

Analogs

39675490
39675491
39675492
39676598
39676599

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-(4-methoxyphenyl)pyrroli…

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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)	3.44	10.09	-13.36	0	5	0	50	398.528	4	↓ MOL2 SDF SMILES Flexibase

23023694

Analogs

39675490
39675491
39675492
39676598
39676599

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-(4-methoxyphenyl)pyrroli…

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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)	3.44	9.86	-12.22	0	5	0	50	398.528	4	↓ MOL2 SDF SMILES Flexibase

23023697

Analogs

39675490
39675491
39675492
39676598
39676599

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-(4-methoxyphenyl)pyrroli…

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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)	3.44	9.91	-12.4	0	5	0	50	398.528	4	↓ MOL2 SDF SMILES Flexibase

23023700

Analogs

39675490
39675491
39675492
39676598
39676599

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-(4-methoxyphenyl)pyrroli…

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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)	3.44	10.02	-12.92	0	5	0	50	398.528	4	↓ MOL2 SDF SMILES Flexibase

23024039

Analogs

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Popular Name: [(2R)-2-phenylpyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-phenylpyrrolidin-1-yl]-[…

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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)	3.38	10.54	-11	0	4	0	41	368.502	3	↓ MOL2 SDF SMILES Flexibase

23024043

Analogs

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Popular Name: [(2R)-2-phenylpyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2R)-2-phenylpyrrolidin-1-yl]-[…

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)	3.38	10.73	-11.8	0	4	0	41	368.502	3	↓ MOL2 SDF SMILES Flexibase

23024048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-phenylpyrrolidin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-phenylpyrrolidin-1-yl]-[…

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)	3.38	10.65	-11.5	0	4	0	41	368.502	3	↓ MOL2 SDF SMILES Flexibase

23024051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-phenylpyrrolidin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)-3-piperidyl]methanone [(2S)-2-phenylpyrrolidin-1-yl]-[…

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)	3.38	10.58	-11.06	0	4	0	41	368.502	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 133446
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 = 133446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=133446&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": "133446"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results