ZINC 12

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ZINC Item

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57275555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitro-benzamide 2-(dimethylamino)-N-[[(3S)-1-(4-…

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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)	3.51	10.64	-9.89	1	7	0	81	386.427	6	↓ MOL2 SDF SMILES Flexibase

57275556

Analogs

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Popular Name: 2-(dimethylamino)-N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-nitro-benzamide 2-(dimethylamino)-N-[[(3R)-1-(4-…

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)	3.51	10.64	-10.21	1	7	0	81	386.427	6	↓ MOL2 SDF SMILES Flexibase

57275577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-nitro-benzamide N-[[(3S)-1-(4-fluorophenyl)pyrro…

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)	3.44	9.7	-18.9	1	6	0	78	343.358	5	↓ MOL2 SDF SMILES Flexibase

57275578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-nitro-benzamide N-[[(3R)-1-(4-fluorophenyl)pyrro…

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)	3.44	9.71	-19.83	1	6	0	78	343.358	5	↓ MOL2 SDF SMILES Flexibase

57275963

Analogs

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Popular Name: N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(2-methylpropanoylamino)benzamide N-[[(3S)-1-(4-fluorophenyl)pyrro…

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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)	3.83	8.69	-18.2	2	5	0	61	383.467	6	↓ MOL2 SDF SMILES Flexibase

57275964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(2-methylpropanoylamino)benzamide N-[[(3R)-1-(4-fluorophenyl)pyrro…

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)	3.83	8.69	-18.89	2	5	0	61	383.467	6	↓ MOL2 SDF SMILES Flexibase

69456620

Analogs

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Popular Name: 4-fluoro-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 4-fluoro-N-[[(3R)-1-(3-methoxyph…

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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)	3.56	7.64	-11.51	1	4	0	42	328.387	5	↓ MOL2 SDF SMILES Flexibase

69456623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 4-fluoro-N-[[(3S)-1-(3-methoxyph…

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)	3.56	7.65	-11.95	1	4	0	42	328.387	5	↓ MOL2 SDF SMILES Flexibase

69463963

Analogs

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Popular Name: 3-methoxy-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 3-methoxy-N-[[(3S)-1-(2-methoxyp…

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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)	3.40	7.32	-14.45	1	5	0	51	340.423	6	↓ MOL2 SDF SMILES Flexibase

69463969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 3-methoxy-N-[[(3R)-1-(2-methoxyp…

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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)	3.40	7.32	-14.12	1	5	0	51	340.423	6	↓ MOL2 SDF SMILES Flexibase

69487905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 3-fluoro-N-[[(3R)-1-(3-methoxyph…

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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)	3.53	7.64	-13.66	1	4	0	42	328.387	5	↓ MOL2 SDF SMILES Flexibase

69487908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 3-fluoro-N-[[(3S)-1-(3-methoxyph…

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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)	3.53	7.65	-14.33	1	4	0	42	328.387	5	↓ MOL2 SDF SMILES Flexibase

64313602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-dimethylaminoethyloxy)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide 2-(2-dimethylaminoethyloxy)-N-[[…

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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)	4.11	11.2	-38.22	2	5	1	46	386.491	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	8.75	-14.08	1	5	0	45	385.483	8	↓ MOL2 SDF SMILES Flexibase

69516318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 2-methoxy-N-[[(3S)-1-(2-methoxyp…

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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)	3.93	8.59	-14.9	1	5	0	51	340.423	6	↓ MOL2 SDF SMILES Flexibase

69516323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 2-methoxy-N-[[(3R)-1-(2-methoxyp…

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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)	3.93	8.58	-14.6	1	5	0	51	340.423	6	↓ MOL2 SDF SMILES Flexibase

69558775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 4-methoxy-N-[[(3S)-1-(3-methoxyp…

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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)	3.45	6.86	-12.11	1	5	0	51	340.423	6	↓ MOL2 SDF SMILES Flexibase

69558781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 4-methoxy-N-[[(3R)-1-(3-methoxyp…

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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)	3.45	6.85	-12.63	1	5	0	51	340.423	6	↓ MOL2 SDF SMILES Flexibase

69657066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 4-fluoro-N-[[(3R)-1-(2-methoxyph…

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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)	3.53	8.1	-11.29	1	4	0	42	328.387	5	↓ MOL2 SDF SMILES Flexibase

69657069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide 4-fluoro-N-[[(3S)-1-(2-methoxyph…

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)	3.53	8.11	-11.03	1	4	0	42	328.387	5	↓ MOL2 SDF SMILES Flexibase

55109074

Analogs

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Popular Name: 2-(allylamino)-N-methyl-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide 2-(allylamino)-N-methyl-N-[[(3R)…

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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)	3.59	10.28	-9.65	1	4	0	36	349.478	7	↓ MOL2 SDF SMILES Flexibase

55109076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(allylamino)-N-methyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]benzamide 2-(allylamino)-N-methyl-N-[[(3S)…

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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)	3.59	10.35	-8.18	1	4	0	36	349.478	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66358
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 = 66358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66358&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": "66358"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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