ZINC 12

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ZINC Item

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22660948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-2-[[4-(2-isopropylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-me N-[(3-fluorophenyl)methyl]-2-[[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)	4.79	15.3	-14.22	0	6	0	64	475.593	8	↓ MOL2 SDF SMILES Flexibase

36640313

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-2-[[4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(3-methoxyphenyl)methyl]-2-[[…

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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)	3.85	11.16	-14.99	1	7	0	82	445.548	8	↓ MOL2 SDF SMILES Flexibase

22706692

Analogs

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Popular Name: (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]prop (2R)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	4.90	13.47	-14.98	1	6	0	73	461.566	7	↓ MOL2 SDF SMILES Flexibase

22706695

Analogs

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Popular Name: (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]prop (2R)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	4.90	13.47	-15.16	1	6	0	73	461.566	7	↓ MOL2 SDF SMILES Flexibase

22706697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]prop (2S)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	4.90	13.51	-15.12	1	6	0	73	461.566	7	↓ MOL2 SDF SMILES Flexibase

22706700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]prop (2S)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	4.90	13.48	-15.11	1	6	0	73	461.566	7	↓ MOL2 SDF SMILES Flexibase

22707436

Analogs

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Popular Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(2-isopropylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sul (2S)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	5.49	14.58	-14.15	1	6	0	73	489.62	8	↓ MOL2 SDF SMILES Flexibase

22707439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(2-isopropylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sul (2R)-N-[(1S)-1-(4-fluorophenyl)e…

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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)	5.49	14.58	-14.28	1	6	0	73	489.62	8	↓ MOL2 SDF SMILES Flexibase

22707441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[4-(2-isopropylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sul (2S)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	5.49	14.58	-14.35	1	6	0	73	489.62	8	↓ MOL2 SDF SMILES Flexibase

22707444

Analogs

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Popular Name: (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[4-(2-isopropylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sul (2R)-N-[(1R)-1-(4-fluorophenyl)e…

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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)	5.49	14.58	-14.14	1	6	0	73	489.62	8	↓ MOL2 SDF SMILES Flexibase

22746339

Analogs

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Popular Name: N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[4-phenyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(1R)-1-(4-fluorophenyl)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)	3.92	11.87	-15.43	1	6	0	73	433.512	7	↓ MOL2 SDF SMILES Flexibase

22746342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-phenyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(1S)-1-(4-fluorophenyl)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)	3.92	11.94	-16.07	1	6	0	73	433.512	7	↓ MOL2 SDF SMILES Flexibase

22765111

Analogs

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Popular Name: N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-phenyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamid N-[(1R)-1-(2,4-dichlorophenyl)et…

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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)	5.04	12.75	-15.81	1	6	0	73	484.412	7	↓ MOL2 SDF SMILES Flexibase

22765115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-phenyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamid N-[(1S)-1-(2,4-dichlorophenyl)et…

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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)	5.04	12.76	-15.85	1	6	0	73	484.412	7	↓ MOL2 SDF SMILES Flexibase

23372033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluoro-3-methyl-phenyl)methyl]-2-[[4-(2-isopropylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulf N-[(4-fluoro-3-methyl-phenyl)met…

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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)	4.94	13.69	-15.05	1	6	0	73	475.593	8	↓ MOL2 SDF SMILES Flexibase

3592533

Analogs

3457784

Draw Identity 99% 90% 80% 70%

Popular Name: N-p-anisyl-2-[[4-phenyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetamide N-p-anisyl-2-[[4-phenyl-5-(3-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)	3.26	-0.86	-14.45	1	7	0	81	431.521	8	↓ MOL2 SDF SMILES Flexibase

69118596

Analogs

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Popular Name: N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[4-phenyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(1S)-1-(2-chlorophenyl)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)	4.39	12.38	-15.68	1	6	0	73	449.967	7	↓ MOL2 SDF SMILES Flexibase

69118601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[4-phenyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(1R)-1-(2-chlorophenyl)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)	4.39	12.33	-15.62	1	6	0	73	449.967	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98183
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 = 98183 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98183&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": "98183"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results