ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

5779232

Analogs

8103796
8103807
40913196
40913197
463147

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-benzyloxyphenyl)-2-(4-chloro-3-methyl-phenoxy)-propanamide N-(4-benzyloxyphenyl)-2-(4-chlor…

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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)	5.87	11.97	-13.56	1	4	0	48	395.886	7	↓ MOL2 SDF SMILES Flexibase

5779234

Analogs

8103796
8103807
40913196
40913197
463147

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-benzyloxyphenyl)-2-(4-chloro-3-methyl-phenoxy)-propanamide N-(4-benzyloxyphenyl)-2-(4-chlor…

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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)	5.87	11.95	-13.47	1	4	0	48	395.886	7	↓ MOL2 SDF SMILES Flexibase

6541012

Analogs

7651494
2633478
2798914

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-benzyloxyphenyl)-2-(4-cyano-2-ethoxy-phenoxy)-acetamide N-(4-benzyloxyphenyl)-2-(4-cyano…

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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)	4.17	2.27	-20.75	1	6	0	80	402.45	9	↓ MOL2 SDF SMILES Flexibase

13014019

Analogs

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Popular Name: 3-[2-[2-[(4-benzyloxyphenyl)amino]-2-oxo-ethoxy]phenyl]propanoic 3-[2-[2-[(4-benzyloxyphenyl)amin…

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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)	4.34	11.53	-69.86	1	6	-1	88	404.442	10	↓ MOL2 SDF SMILES Flexibase

13014545

Analogs

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Popular Name: 2-[2-[(4-benzyloxyphenyl)amino]-2-oxo-ethoxy]-3,5,6-trichloro-benzoic 2-[2-[(4-benzyloxyphenyl)amino]-…

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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)	5.84	11.54	-56.94	1	6	-1	88	479.723	8	↓ MOL2 SDF SMILES Flexibase

22744475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-acetyl-5-methoxy-phenoxy)-N-(4-benzyloxyphenyl)propanamide (2S)-2-(2-acetyl-5-methoxy-pheno…

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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)	4.70	11.7	-26.06	1	6	0	74	419.477	9	↓ MOL2 SDF SMILES Flexibase

22744479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-acetyl-5-methoxy-phenoxy)-N-(4-benzyloxyphenyl)propanamide (2R)-2-(2-acetyl-5-methoxy-pheno…

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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)	4.70	11.65	-26.02	1	6	0	74	419.477	9	↓ MOL2 SDF SMILES Flexibase

13410401

Analogs

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Popular Name: 2-[(1R)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]benzoic 2-[(1R)-2-[(4-benzyloxyphenyl)am…

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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)	4.76	10.96	-78.26	1	6	-1	88	390.415	8	↓ MOL2 SDF SMILES Flexibase

13410404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]benzoic 2-[(1S)-2-[(4-benzyloxyphenyl)am…

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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)	4.76	10.99	-78.45	1	6	-1	88	390.415	8	↓ MOL2 SDF SMILES Flexibase

13412850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]benzoic 4-[(1R)-2-[(4-benzyloxyphenyl)am…

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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)	4.72	10.48	-58.58	1	6	-1	88	390.415	8	↓ MOL2 SDF SMILES Flexibase

13412853

Analogs

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Popular Name: 4-[(1S)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]benzoic 4-[(1S)-2-[(4-benzyloxyphenyl)am…

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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)	4.72	10.51	-59.86	1	6	-1	88	390.415	8	↓ MOL2 SDF SMILES Flexibase

13418967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]benzoic 3-[(1R)-2-[(4-benzyloxyphenyl)am…

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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)	4.70	10.46	-67.14	1	6	-1	88	390.415	8	↓ MOL2 SDF SMILES Flexibase

13418968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]benzoic 3-[(1S)-2-[(4-benzyloxyphenyl)am…

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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)	4.70	10.49	-67.49	1	6	-1	88	390.415	8	↓ MOL2 SDF SMILES Flexibase

13419492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(4-benzyloxyphenyl)amino]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[(4-benzyloxyphenyl)amino]-…

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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)	3.95	9.66	-60.68	1	7	-1	97	406.414	9	↓ MOL2 SDF SMILES Flexibase

13419957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]-3-methoxy-benzoic 4-[(1S)-2-[(4-benzyloxyphenyl)am…

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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)	4.31	10.25	-60.56	1	7	-1	97	420.441	9	↓ MOL2 SDF SMILES Flexibase

13419958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]-3-methoxy-benzoic 4-[(1R)-2-[(4-benzyloxyphenyl)am…

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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)	4.31	10.23	-59.93	1	7	-1	97	420.441	9	↓ MOL2 SDF SMILES Flexibase

13420662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-[(4-benzyloxyphenyl)amino]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[(4-benzyloxyphenyl)amin…

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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)	3.87	10.7	-57.5	1	6	-1	88	390.415	9	↓ MOL2 SDF SMILES Flexibase

13421086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]phenyl]acetic 2-[4-[(1R)-2-[(4-benzyloxyphenyl…

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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)	4.24	11.27	-57.24	1	6	-1	88	404.442	9	↓ MOL2 SDF SMILES Flexibase

13421087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]phenyl]acetic 2-[4-[(1S)-2-[(4-benzyloxyphenyl…

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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)	4.24	11.3	-58.4	1	6	-1	88	404.442	9	↓ MOL2 SDF SMILES Flexibase

13421730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(4-benzyloxyphenyl)amino]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[(4-benzyloxyphenyl)amino]-…

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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)	4.28	10.02	-134.85	1	8	-2	128	419.389	9	↓ MOL2 SDF SMILES Flexibase

13422223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[(1R)-2-[(4-benzyloxyphenyl)am…

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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)	4.64	10.59	-135.03	1	8	-2	128	433.416	9	↓ MOL2 SDF SMILES Flexibase

13422224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[(1S)-2-[(4-benzyloxyphenyl)am…

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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)	4.64	10.62	-135.88	1	8	-2	128	433.416	9	↓ MOL2 SDF SMILES Flexibase

13422921

Analogs

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Popular Name: 4-[2-[(4-benzyloxyphenyl)amino]-2-oxo-ethoxy]-3,5-dichloro-benzoic 4-[2-[(4-benzyloxyphenyl)amino]-…

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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)	5.57	11.1	-50.01	1	6	-1	88	445.278	8	↓ MOL2 SDF SMILES Flexibase

13423336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]-3,5-dichloro-benzoic 4-[(1R)-2-[(4-benzyloxyphenyl)am…

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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)	5.94	11.57	-50.04	1	6	-1	88	459.305	8	↓ MOL2 SDF SMILES Flexibase

13423337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-[(4-benzyloxyphenyl)amino]-1-methyl-2-oxo-ethoxy]-3,5-dichloro-benzoic 4-[(1S)-2-[(4-benzyloxyphenyl)am…

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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)	5.94	11.61	-50.51	1	6	-1	88	459.305	8	↓ MOL2 SDF SMILES Flexibase

945230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetamide, 2-(2-chlorophenoxy)-N-[4-(phenylmethoxy)phenyl]- acetamide, 2-(2-chlorophenoxy)-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)	5.08	0.5	-17.4	1	4	0	47	367.832	7	↓ MOL2 SDF SMILES Flexibase

3403189

Analogs

3403192

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-acetylphenoxy)-N-(4-benzoxyphenyl)propionamide (2S)-2-(4-acetylphenoxy)-N-(4-be…

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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)	4.71	1.37	-17.43	1	5	0	64	389.451	8	↓ MOL2 SDF SMILES Flexibase

3403192

Analogs

3403189

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-acetylphenoxy)-N-(4-benzoxyphenyl)propionamide (2R)-2-(4-acetylphenoxy)-N-(4-be…

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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)	4.71	1.39	-20.28	1	5	0	64	389.451	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2460
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 = 2460 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2460&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": "2460"        

    });
</script>

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