ZINC 12

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ZINC Item

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62853486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-3-ethyl-N-methyl-N-[(3R)-te…

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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)	1.09	5.48	-47.58	2	3	1	37	257.423	3	↓ MOL2 SDF SMILES Flexibase

62853487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-3-ethyl-N-methyl-N-[(3R)-te…

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)	1.09	5.61	-43.32	2	3	1	37	257.423	3	↓ MOL2 SDF SMILES Flexibase

62853488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-3-ethyl-N-methyl-N-[(3S)-te…

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)	1.09	5.55	-45.18	2	3	1	37	257.423	3	↓ MOL2 SDF SMILES Flexibase

62853489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-3-ethyl-N-methyl-N-[(3S)-te…

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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)	1.09	5.53	-47.06	2	3	1	37	257.423	3	↓ MOL2 SDF SMILES Flexibase

62853490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,3-dimethyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N,3-dimethyl-N-[(3R)-tetrah…

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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)	0.76	4.96	-37.61	2	3	1	37	243.396	2	↓ MOL2 SDF SMILES Flexibase

62853491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,3-dimethyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N,3-dimethyl-N-[(3R)-tetrah…

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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)	0.76	5.06	-36.87	2	3	1	37	243.396	2	↓ MOL2 SDF SMILES Flexibase

62853492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,3-dimethyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N,3-dimethyl-N-[(3S)-tetrah…

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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)	0.76	5.19	-36.58	2	3	1	37	243.396	2	↓ MOL2 SDF SMILES Flexibase

62853493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,3-dimethyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N,3-dimethyl-N-[(3S)-tetrah…

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)	0.76	5.25	-35.29	2	3	1	37	243.396	2	↓ MOL2 SDF SMILES Flexibase

62853494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-3-propyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N-methyl-3-propyl-N-[(3R)-t…

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)	1.65	6.24	-47.85	2	3	1	37	271.45	4	↓ MOL2 SDF SMILES Flexibase

62853495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-3-propyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N-methyl-3-propyl-N-[(3R)-t…

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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)	1.65	6.38	-43.54	2	3	1	37	271.45	4	↓ MOL2 SDF SMILES Flexibase

62853496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-3-propyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N-methyl-3-propyl-N-[(3S)-t…

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)	1.65	6.3	-45.45	2	3	1	37	271.45	4	↓ MOL2 SDF SMILES Flexibase

62853497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-3-propyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N-methyl-3-propyl-N-[(3S)-t…

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)	1.65	6.29	-47.31	2	3	1	37	271.45	4	↓ MOL2 SDF SMILES Flexibase

62856994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-(2-methoxyethyl)-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-3-ethyl-N-(2-methoxyethyl)-…

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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)	1.08	5.86	-50.01	2	4	1	46	301.476	6	↓ MOL2 SDF SMILES Flexibase

62856995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-(2-methoxyethyl)-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-3-ethyl-N-(2-methoxyethyl)-…

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)	1.08	6.05	-41.02	2	4	1	46	301.476	6	↓ MOL2 SDF SMILES Flexibase

62856996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-(2-methoxyethyl)-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-3-ethyl-N-(2-methoxyethyl)-…

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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)	1.08	5.72	-47.89	2	4	1	46	301.476	6	↓ MOL2 SDF SMILES Flexibase

62856997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-(2-methoxyethyl)-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-3-ethyl-N-(2-methoxyethyl)-…

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)	1.08	5.71	-44	2	4	1	46	301.476	6	↓ MOL2 SDF SMILES Flexibase

62856998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-methoxyethyl)-3-methyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N-(2-methoxyethyl)-3-methyl…

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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)	0.74	5.14	-37.09	2	4	1	46	287.449	5	↓ MOL2 SDF SMILES Flexibase

62856999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-methoxyethyl)-3-methyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N-(2-methoxyethyl)-3-methyl…

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)	0.74	5.22	-36.51	2	4	1	46	287.449	5	↓ MOL2 SDF SMILES Flexibase

62857000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-methoxyethyl)-3-methyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N-(2-methoxyethyl)-3-methyl…

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)	0.74	5.36	-36.87	2	4	1	46	287.449	5	↓ MOL2 SDF SMILES Flexibase

62857001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-methoxyethyl)-3-methyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N-(2-methoxyethyl)-3-methyl…

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)	0.74	5.45	-36.72	2	4	1	46	287.449	5	↓ MOL2 SDF SMILES Flexibase

62857002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-methoxyethyl)-3-propyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N-(2-methoxyethyl)-3-propyl…

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)	1.64	6.45	-48.06	2	4	1	46	315.503	7	↓ MOL2 SDF SMILES Flexibase

62857003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-methoxyethyl)-3-propyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N-(2-methoxyethyl)-3-propyl…

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)	1.64	6.43	-42.21	2	4	1	46	315.503	7	↓ MOL2 SDF SMILES Flexibase

62857004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-methoxyethyl)-3-propyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N-(2-methoxyethyl)-3-propyl…

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)	1.64	6.5	-46.55	2	4	1	46	315.503	7	↓ MOL2 SDF SMILES Flexibase

62857005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-methoxyethyl)-3-propyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N-(2-methoxyethyl)-3-propyl…

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)	1.64	6.46	-44.62	2	4	1	46	315.503	7	↓ MOL2 SDF SMILES Flexibase

37175100

Analogs

37810441
37810442
37810443
37810444
37810591

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N-methyl-N-[(3R)-tetrahydro…

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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)	0.52	4.81	-47.6	2	3	1	37	229.369	2	↓ MOL2 SDF SMILES Flexibase

37175101

Analogs

37810441
37810442
37810443
37810444
37810591

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3R)-N-methyl-N-[(3S)-tetrahydro…

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)	0.52	4.84	-45.89	2	3	1	37	229.369	2	↓ MOL2 SDF SMILES Flexibase

37175102

Analogs

37810441
37810442
37810443
37810444
37810591

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[(3R)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N-methyl-N-[(3R)-tetrahydro…

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)	0.52	4.73	-43.62	2	3	1	37	229.369	2	↓ MOL2 SDF SMILES Flexibase

37175103

Analogs

37810441
37810442
37810443
37810444
37810591

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[(3S)-tetrahydrothiophen-3-yl]piperidine-3-carboxamide (3S)-N-methyl-N-[(3S)-tetrahydro…

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)	0.52	4.8	-43.84	2	3	1	37	229.369	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 291257
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 = 291257 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=291257&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": "291257"        

    });
</script>

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