ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35371202

Analogs

35805778
35805781

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1H-indol-3-yl)-3-(3-phenoxyphenyl)-N-propyl-propanamide (3S)-3-(1H-indol-3-yl)-3-(3-phen…

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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)	5.64	11.84	-16.08	2	4	0	54	398.506	8	↓ MOL2 SDF SMILES Flexibase

35371203

Analogs

35805778
35805781

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1H-indol-3-yl)-3-(3-phenoxyphenyl)-N-propyl-propanamide (3R)-3-(1H-indol-3-yl)-3-(3-phen…

Find On: PubMed — Wikipedia — Google

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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)	5.64	11.85	-15.37	2	4	0	54	398.506	8	↓ MOL2 SDF SMILES Flexibase

35371210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-dimethylaminoethyl)-3-(1H-indol-3-yl)-3-(3-phenoxyphenyl)propanamide (3S)-N-(2-dimethylaminoethyl)-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)	4.79	12.38	-50.05	3	5	1	59	428.556	9	↓ MOL2 SDF SMILES Flexibase

35371211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-dimethylaminoethyl)-3-(1H-indol-3-yl)-3-(3-phenoxyphenyl)propanamide (3R)-N-(2-dimethylaminoethyl)-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)	4.79	12.38	-48.53	3	5	1	59	428.556	9	↓ MOL2 SDF SMILES Flexibase

35371224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1H-indol-3-yl)-N-(2-methoxyethyl)-3-(3-phenoxyphenyl)propanamide (3S)-3-(1H-indol-3-yl)-N-(2-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)	4.74	10.16	-16.51	2	5	0	63	414.505	9	↓ MOL2 SDF SMILES Flexibase

35371225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1H-indol-3-yl)-N-(2-methoxyethyl)-3-(3-phenoxyphenyl)propanamide (3R)-3-(1H-indol-3-yl)-N-(2-meth…

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)	4.74	10.17	-15.32	2	5	0	63	414.505	9	↓ MOL2 SDF SMILES Flexibase

35371476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-tert-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)propanamide (3S)-N-tert-butyl-3-(7-ethyl-1H-…

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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)	6.81	13.89	-14.15	2	4	0	54	440.587	8	↓ MOL2 SDF SMILES Flexibase

35371477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-tert-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)propanamide (3R)-N-tert-butyl-3-(7-ethyl-1H-…

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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)	6.81	13.81	-13.89	2	4	0	54	440.587	8	↓ MOL2 SDF SMILES Flexibase

35371482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-dimethylaminoethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)propanamide (3S)-N-(2-dimethylaminoethyl)-3-…

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)	5.66	13.79	-49.84	3	5	1	59	456.61	10	↓ MOL2 SDF SMILES Flexibase

35371483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-dimethylaminoethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)propanamide (3R)-N-(2-dimethylaminoethyl)-3-…

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)	5.66	13.8	-48.44	3	5	1	59	456.61	10	↓ MOL2 SDF SMILES Flexibase

35371484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(7-ethyl-1H-indol-3-yl)-N-pentyl-3-(3-phenoxyphenyl)propanamide (3S)-3-(7-ethyl-1H-indol-3-yl)-N…

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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)	7.57	14.81	-15.86	2	4	0	54	454.614	11	↓ MOL2 SDF SMILES Flexibase

35371485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(7-ethyl-1H-indol-3-yl)-N-pentyl-3-(3-phenoxyphenyl)propanamide (3R)-3-(7-ethyl-1H-indol-3-yl)-N…

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)	7.57	14.82	-15.12	2	4	0	54	454.614	11	↓ MOL2 SDF SMILES Flexibase

35372038

Analogs

35768750
35768751
35805913
35805915

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)-N-propyl-propanamide (3S)-3-(1-methylindol-3-yl)-3-(3…

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)	5.71	13.58	-16.35	1	4	0	43	412.533	8	↓ MOL2 SDF SMILES Flexibase

35372040

Analogs

35768750
35768751
35805913
35805915

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)-N-propyl-propanamide (3R)-3-(1-methylindol-3-yl)-3-(3…

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)	5.71	13.57	-15.65	1	4	0	43	412.533	8	↓ MOL2 SDF SMILES Flexibase

35372048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-dimethylaminoethyl)-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide (3S)-N-(2-dimethylaminoethyl)-3-…

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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)	4.86	14.08	-50.14	2	5	1	48	442.583	9	↓ MOL2 SDF SMILES Flexibase

35372050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-dimethylaminoethyl)-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide (3R)-N-(2-dimethylaminoethyl)-3-…

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)	4.86	14.09	-48.6	2	5	1	48	442.583	9	↓ MOL2 SDF SMILES Flexibase

35372055

Analogs

35768738
35768739
35768740
35768741

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1-methylindol-3-yl)-N-pentyl-3-(3-phenoxyphenyl)propanamide (3S)-3-(1-methylindol-3-yl)-N-pe…

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)	6.77	15.12	-16.24	1	4	0	43	440.587	10	↓ MOL2 SDF SMILES Flexibase

35372056

Analogs

35768738
35768739
35768740
35768741

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1-methylindol-3-yl)-N-pentyl-3-(3-phenoxyphenyl)propanamide (3R)-3-(1-methylindol-3-yl)-N-pe…

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)	6.77	15.13	-15.48	1	4	0	43	440.587	10	↓ MOL2 SDF SMILES Flexibase

35372063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(3-methoxypropyl)-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide (3S)-N-(3-methoxypropyl)-3-(1-me…

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)	5.08	12.63	-16.74	1	5	0	53	442.559	10	↓ MOL2 SDF SMILES Flexibase

35372064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-methoxypropyl)-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide (3R)-N-(3-methoxypropyl)-3-(1-me…

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)	5.08	12.63	-16.09	1	5	0	53	442.559	10	↓ MOL2 SDF SMILES Flexibase

35372093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-methoxyethyl)-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide (3S)-N-(2-methoxyethyl)-3-(1-met…

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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)	4.81	11.87	-16.79	1	5	0	53	428.532	9	↓ MOL2 SDF SMILES Flexibase

35372094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-methoxyethyl)-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide (3R)-N-(2-methoxyethyl)-3-(1-met…

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)	4.81	11.87	-15.55	1	5	0	53	428.532	9	↓ MOL2 SDF SMILES Flexibase

35497777

Analogs

35497780

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(6-aminohexyl)-3-(5-chloro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propanamide (3R)-N-(6-aminohexyl)-3-(5-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)	5.77	12.16	-57.27	5	5	1	82	491.055	12	↓ MOL2 SDF SMILES Flexibase

35497780

Analogs

35497777

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(6-aminohexyl)-3-(5-chloro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propanamide (3S)-N-(6-aminohexyl)-3-(5-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)	5.77	12.14	-56.4	5	5	1	82	491.055	12	↓ MOL2 SDF SMILES Flexibase

35497782

Analogs

35497784

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(6-aminohexyl)-3-(5-chloro-1H-indol-3-yl)-3-[3-(4-chlorophenoxy)phenyl]propanamide (3R)-N-(6-aminohexyl)-3-(5-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)	6.45	12.67	-55.09	5	5	1	82	525.5	12	↓ MOL2 SDF SMILES Flexibase

35497784

Analogs

35497782

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(6-aminohexyl)-3-(5-chloro-1H-indol-3-yl)-3-[3-(4-chlorophenoxy)phenyl]propanamide (3S)-N-(6-aminohexyl)-3-(5-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)	6.45	12.65	-55.11	5	5	1	82	525.5	12	↓ MOL2 SDF SMILES Flexibase

37381611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[3-(4-chlorophenoxy)phenyl]-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide (3S)-3-[3-(4-chlorophenoxy)pheny…

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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)	5.42	10.67	-15.4	2	5	0	63	448.95	9	↓ MOL2 SDF SMILES Flexibase

37381614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[3-(4-chlorophenoxy)phenyl]-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide (3R)-3-[3-(4-chlorophenoxy)pheny…

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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)	5.42	10.68	-14.26	2	5	0	63	448.95	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16905
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 = 16905 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16905&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": "16905"        

    });
</script>

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