ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52899352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(2-aminoethyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[[4-(2-aminoethyl)phenyl]methy…

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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)	0.64	8.45	-56.32	4	6	1	83	283.359	5	↓ MOL2 SDF SMILES Flexibase

52926015

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(3-aminophenyl)methyl]-5-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)	0.71	7.5	-13.54	3	6	0	81	254.297	3	↓ MOL2 SDF SMILES Flexibase

22671889

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)	3.07	12.94	-16.87	1	7	0	81	353.426	8	↓ MOL2 SDF SMILES Flexibase

22671891

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)	3.07	14.28	-17.27	1	7	0	81	353.426	8	↓ MOL2 SDF SMILES Flexibase

13014882

Analogs

13014885

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Popular Name: N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N,5-dimethyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-amine 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)	3.75	11.4	-11.66	0	5	0	46	336.226	3	↓ MOL2 SDF SMILES Flexibase

13014885

Analogs

13014882

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N,5-dimethyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-amine 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)	3.75	11.3	-11.81	0	5	0	46	336.226	3	↓ MOL2 SDF SMILES Flexibase

57996985

Analogs

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Popular Name: 5-methyl-N-prop-2-ynyl-N-(p-tolylmethyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine 5-methyl-N-prop-2-ynyl-N-(p-toly…

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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)	3.52	13.84	-13.79	0	5	0	46	359.355	5	↓ MOL2 SDF SMILES Flexibase

60551346

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-N,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(4-methoxyphenyl)methyl]-N,5-…

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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)	1.96	10.87	-15.35	0	6	0	56	283.335	4	↓ MOL2 SDF SMILES Flexibase

60551576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[[4-(difluoromethoxy)phenyl]me…

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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)	2.28	9.21	-16.66	1	6	0	64	305.288	5	↓ MOL2 SDF SMILES Flexibase

52428712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-a 5-methyl-N-[[2-(propoxymethyl)ph…

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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	11.39	-14.06	1	6	0	64	379.386	8	↓ MOL2 SDF SMILES Flexibase

63001345

Analogs

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Popular Name: (2R)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-phenyl-ethanol (2R)-2-[(5-methyl-[1,2,4]triazol…

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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)	1.21	7.17	-15.67	2	6	0	75	269.308	4	↓ MOL2 SDF SMILES Flexibase

63001346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-phenyl-ethanol (2S)-2-[(5-methyl-[1,2,4]triazol…

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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)	1.21	7.18	-15.65	2	6	0	75	269.308	4	↓ MOL2 SDF SMILES Flexibase

69573015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(3,4-dimethoxyphenyl)methyl]-…

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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)	1.31	8.83	-17.44	1	7	0	74	299.334	5	↓ MOL2 SDF SMILES Flexibase

69573071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-N,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(3-methoxyphenyl)methyl]-N,5-…

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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)	1.94	10.87	-15.01	0	6	0	56	283.335	4	↓ MOL2 SDF SMILES Flexibase

69664275

Analogs

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Popular Name: N-[(3-fluoro-4-isopropoxy-phenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(3-fluoro-4-isopropoxy-phenyl…

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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	10.56	-17.42	1	6	0	64	315.352	5	↓ MOL2 SDF SMILES Flexibase

65495175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-ethoxyphenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(1R)-1-(4-ethoxyphenyl)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)	2.65	10.59	-14.91	1	6	0	64	297.362	5	↓ MOL2 SDF SMILES Flexibase

65495180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-ethoxyphenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(1S)-1-(4-ethoxyphenyl)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)	2.65	10.59	-14.95	1	6	0	64	297.362	5	↓ MOL2 SDF SMILES Flexibase

65553669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-N,5-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidi N-[(1R)-1-(2,4-dimethylphenyl)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)	4.29	13.28	-12.37	0	5	0	46	363.387	4	↓ MOL2 SDF SMILES Flexibase

65553671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-N,5-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidi N-[(1S)-1-(2,4-dimethylphenyl)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)	4.29	13.56	-11.79	0	5	0	46	363.387	4	↓ MOL2 SDF SMILES Flexibase

69776311

Analogs

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Popular Name: (2R)-2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-2-phenyl-ethanol (2R)-2-[[5-(methoxymethyl)-[1,2,…

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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)	1.19	6.45	-18.46	2	7	0	85	299.334	6	↓ MOL2 SDF SMILES Flexibase

69776313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-2-phenyl-ethanol (2S)-2-[[5-(methoxymethyl)-[1,2,…

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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)	1.19	6.46	-18.45	2	7	0	85	299.334	6	↓ MOL2 SDF SMILES Flexibase

69811773

Analogs

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Popular Name: N-[(1S)-1-[4-(2-methoxyethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(1S)-1-[4-(2-methoxyethylsulf…

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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)	2.64	11.31	-14.76	1	6	0	64	343.456	7	↓ MOL2 SDF SMILES Flexibase

69811775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(2-methoxyethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(1R)-1-[4-(2-methoxyethylsulf…

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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)	2.64	11.3	-14.78	1	6	0	64	343.456	7	↓ MOL2 SDF SMILES Flexibase

40554236

Analogs

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Popular Name: 4-[[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]benzenesulfonamide 4-[[(5-propyl-[1,2,4]triazolo[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)	1.43	6.4	-21.35	3	8	0	115	346.416	6	↓ MOL2 SDF SMILES Flexibase

49227821

Analogs

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Popular Name: 3-[[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol 3-[[(5-ethyl-[1,2,4]triazolo[1,5…

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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)	1.73	7.81	-14.76	2	6	0	75	269.308	4	↓ MOL2 SDF SMILES Flexibase

37716822

Analogs

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Popular Name: 3-[[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]benzoic 3-[[(5-methyl-[1,2,4]triazolo[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)	1.55	10.19	-58.79	1	7	-1	95	282.283	4	↓ MOL2 SDF SMILES Flexibase

49577899

Analogs

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Popular Name: N-[(3,4-difluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-[(3,4-difluorophenyl)methyl]-5…

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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	9.75	-17.26	1	5	0	55	275.262	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32927
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 = 32927 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32927&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": "32927"        

    });
</script>

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