ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11812881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R)-1-(2-dimethylaminoethyl)-3-(3-methoxyphenyl)-2,5-dioxo-pyrro 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)	1.51	3.54	-50.67	1	9	1	90	498.6	11	↓ MOL2 SDF SMILES Flexibase

11812882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1-(2-dimethylaminoethyl)-3-(3-methoxyphenyl)-2,5-dioxo-pyrro 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)	1.51	3.53	-48.88	1	9	1	90	498.6	11	↓ MOL2 SDF SMILES Flexibase

11813083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-2-[(3S)-3-(3-fluorophenyl)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]-N-methyl-ac N-[(4-ethylphenyl)methyl]-2-[(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)	2.86	3.47	-16.79	0	5	0	58	396.462	6	↓ MOL2 SDF SMILES Flexibase

11813085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-2-[(3R)-3-(3-fluorophenyl)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]-N-methyl-ac N-[(4-ethylphenyl)methyl]-2-[(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)	2.86	3.51	-16.36	0	5	0	58	396.462	6	↓ MOL2 SDF SMILES Flexibase

11814335

Analogs

11814337

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(3-methoxypropyl)-3-(o-tolyl)-2,5-dioxo-pyrrolidin-3-yl]acetam N-[(4-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)	2.27	0.09	-16.48	1	7	0	85	438.524	10	↓ MOL2 SDF SMILES Flexibase

11814337

Analogs

11814335

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-2-[(3R)-1-(3-methoxypropyl)-3-(o-tolyl)-2,5-dioxo-pyrrolidin-3-yl]acetam N-[(4-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)	2.27	-0.25	-15.78	1	7	0	85	438.524	10	↓ MOL2 SDF SMILES Flexibase

11816020

Analogs

11816022
12163774
12163781

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-pyrrolidin-3-yl]-N-[(4-ethylphenyl)methyl]- 2-[(3S)-3-(2-chlorophenyl)-1-(3-…

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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)	3.60	2.34	-13.6	0	6	0	67	470.997	10	↓ MOL2 SDF SMILES Flexibase

11816022

Analogs

12163774
12163781
11816020

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-pyrrolidin-3-yl]-N-[(4-ethylphenyl)methyl]- 2-[(3R)-3-(2-chlorophenyl)-1-(3-…

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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)	3.60	2.36	-13.61	0	6	0	67	470.997	10	↓ MOL2 SDF SMILES Flexibase

11840112

Analogs

11840114
39635575
39635576
39635577
39695068

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(3S)-3-(2-chlorophenyl)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]-N-methyl-acetamide N-benzyl-2-[(3S)-3-(2-chlorophen…

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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)	2.43	2.54	-15.39	0	5	0	58	384.863	5	↓ MOL2 SDF SMILES Flexibase

11840114

Analogs

39635575
39635576
39635577
39695068
39695069

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(3R)-3-(2-chlorophenyl)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]-N-methyl-acetamide N-benzyl-2-[(3R)-3-(2-chlorophen…

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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)	2.43	2.56	-15.52	0	5	0	58	384.863	5	↓ MOL2 SDF SMILES Flexibase

11973606

Analogs

11973611
12036237
12036240

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-pyrrolidin-3-yl]acetamide N-benzyl-N-ethyl-2-[(3S)-3-(2-fl…

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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	2.86	-18.11	0	6	0	67	426.488	9	↓ MOL2 SDF SMILES Flexibase

11973611

Analogs

12036237
12036240
11973606

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-2-[(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-pyrrolidin-3-yl]acetamide N-benzyl-N-ethyl-2-[(3R)-3-(2-fl…

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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	2.87	-17.49	0	6	0	67	426.488	9	↓ MOL2 SDF SMILES Flexibase

11997140

Analogs

11997142
12038325
12038328

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-2-[(3S)-3-(3-fluorophenyl)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]acetamide N-benzyl-N-ethyl-2-[(3S)-3-(3-fl…

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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)	2.32	3.33	-16.11	0	5	0	58	382.435	6	↓ MOL2 SDF SMILES Flexibase

11997142

Analogs

12038325
12038328
11997140

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-2-[(3R)-3-(3-fluorophenyl)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]acetamide N-benzyl-N-ethyl-2-[(3R)-3-(3-fl…

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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)	2.32	3.33	-15.81	0	5	0	58	382.435	6	↓ MOL2 SDF SMILES Flexibase

12002798

Analogs

12002805

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-pyrrolidin-3-yl]-N-methyl-N-[[2-(trifluorome 2-[(3S)-3-(2-fluorophenyl)-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)	2.75	3.79	-18.09	0	6	0	67	480.458	9	↓ MOL2 SDF SMILES Flexibase

12002805

Analogs

12002798

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-pyrrolidin-3-yl]-N-methyl-N-[[2-(trifluorome 2-[(3R)-3-(2-fluorophenyl)-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)	2.75	5.41	-16.64	0	6	0	67	480.458	9	↓ MOL2 SDF SMILES Flexibase

12035230

Analogs

12035231

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-pyrrolidin-3-yl]acetamide N-[(4-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)	1.87	-0.08	-18.37	1	7	0	85	424.497	10	↓ MOL2 SDF SMILES Flexibase

12035231

Analogs

12035230

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-2-[(3R)-1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-pyrrolidin-3-yl]acetamide N-[(4-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)	1.87	-0.05	-18.43	1	7	0	85	424.497	10	↓ MOL2 SDF SMILES Flexibase

12036237

Analogs

12036240
11973606
11973611

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-pyrrolidin-3-yl]-N N-[(4-ethylphenyl)methyl]-2-[(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)	2.82	3.16	-13.93	0	6	0	67	440.515	9	↓ MOL2 SDF SMILES Flexibase

12036240

Analogs

11973606
11973611

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethylphenyl)methyl]-2-[(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-pyrrolidin-3-yl]-N N-[(4-ethylphenyl)methyl]-2-[(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)	2.82	3.14	-14.07	0	6	0	67	440.515	9	↓ MOL2 SDF SMILES Flexibase

12038325

Analogs

12038328
11997140
11997142

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-butyl-2-[(3S)-3-(3-fluorophenyl)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]acetamide N-benzyl-N-butyl-2-[(3S)-3-(3-fl…

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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	3.46	-16.16	0	5	0	58	410.489	8	↓ MOL2 SDF SMILES Flexibase

12038328

Analogs

11997140
11997142

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-butyl-2-[(3R)-3-(3-fluorophenyl)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]acetamide N-benzyl-N-butyl-2-[(3R)-3-(3-fl…

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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	3.51	-15.69	0	5	0	58	410.489	8	↓ MOL2 SDF SMILES Flexibase

12039368

Analogs

12039373

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-(3-methoxypropyl)-3-(o-tolyl)-2,5-dioxo-pyrrolidin-3-yl]-N-(p-tolylmethyl)acetamide 2-[(3S)-1-(3-methoxypropyl)-3-(o…

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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)	2.66	0.39	-15.1	1	6	0	76	422.525	9	↓ MOL2 SDF SMILES Flexibase

12039373

Analogs

12039368

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1-(3-methoxypropyl)-3-(o-tolyl)-2,5-dioxo-pyrrolidin-3-yl]-N-(p-tolylmethyl)acetamide 2-[(3R)-1-(3-methoxypropyl)-3-(o…

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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)	2.66	0.06	-14.73	1	6	0	76	422.525	9	↓ MOL2 SDF SMILES Flexibase

12041849

Analogs

12041852

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-(2-chlorophenyl)-1-(2-dimethylaminoethyl)-2,5-dioxo-pyrrolidin-3-yl]-N-[(4-fluorophenyl)me 2-[(3S)-3-(2-chlorophenyl)-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)	2.63	3.77	-41.79	1	6	1	62	460.957	8	↓ MOL2 SDF SMILES Flexibase

12041852

Analogs

12041849

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-(2-chlorophenyl)-1-(2-dimethylaminoethyl)-2,5-dioxo-pyrrolidin-3-yl]-N-[(4-fluorophenyl)me 2-[(3R)-3-(2-chlorophenyl)-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)	2.63	3.75	-41.35	1	6	1	62	460.957	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46048
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 = 46048 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46048&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": "46048"        

    });
</script>

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