ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

1378518

Analogs

4890449
4890451

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(1S)-2-(cyclopentylamino)-2-keto-1-phenyl-ethyl]thiadiazole-4-carboxamide N-allyl-N-[(1S)-2-(cyclopentylam…

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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)	2.94	7.7	-9.22	1	6	0	75	370.478	7	↓ MOL2 SDF SMILES Flexibase

1378519

Analogs

4890449
4890451

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(1R)-2-(cyclopentylamino)-2-keto-1-phenyl-ethyl]thiadiazole-4-carboxamide N-allyl-N-[(1R)-2-(cyclopentylam…

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)	2.94	8.33	-9.16	1	6	0	75	370.478	7	↓ MOL2 SDF SMILES Flexibase

1378522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(1S)-2-(cyclopentylamino)-2-keto-1-(p-tolyl)ethyl]thiadiazole-4-carboxamide N-allyl-N-[(1S)-2-(cyclopentylam…

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)	3.39	0.09	-8.81	1	6	0	75	384.505	7	↓ MOL2 SDF SMILES Flexibase

1378523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(1R)-2-(cyclopentylamino)-2-keto-1-(p-tolyl)ethyl]thiadiazole-4-carboxamide N-allyl-N-[(1R)-2-(cyclopentylam…

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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)	3.39	-0.24	-9.02	1	6	0	75	384.505	7	↓ MOL2 SDF SMILES Flexibase

1378526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-keto-ethyl]thiadiazole-4-carboxamide N-allyl-N-[(1S)-1-(4-chloropheny…

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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)	3.62	8.22	-8.94	1	6	0	75	404.923	7	↓ MOL2 SDF SMILES Flexibase

1378527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-keto-ethyl]thiadiazole-4-carboxamide N-allyl-N-[(1R)-1-(4-chloropheny…

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)	3.62	8.85	-8.75	1	6	0	75	404.923	7	↓ MOL2 SDF SMILES Flexibase

1378530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-keto-ethyl]thiadiazole-4-carboxamide N-allyl-N-[(1S)-2-(cyclopentylam…

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)	3.10	7.76	-9.42	1	6	0	75	388.468	7	↓ MOL2 SDF SMILES Flexibase

1378531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[(1R)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-keto-ethyl]thiadiazole-4-carboxamide N-allyl-N-[(1R)-2-(cyclopentylam…

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)	3.10	8.41	-9.19	1	6	0	75	388.468	7	↓ MOL2 SDF SMILES Flexibase

4890165

Analogs

4890167
4965114
4965115

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(p-tolyl)methyl]-N-isopentyl-thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(p-tolyl…

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)	4.40	0.88	-12.58	1	6	0	75	414.575	8	↓ MOL2 SDF SMILES Flexibase

4890167

Analogs

4965114
4965115
4890165

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(p-tolyl)methyl]-N-isopentyl-thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(p-tolyl…

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)	4.40	-0.25	-8.32	1	6	0	75	414.575	8	↓ MOL2 SDF SMILES Flexibase

4890183

Analogs

4890186
33940067
33940068
33940069
33940070

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(4-fluorophenyl)-methyl]-N-isopentyl-thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(4-fluor…

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)	4.11	9.39	-9.44	1	6	0	75	418.538	8	↓ MOL2 SDF SMILES Flexibase

4890186

Analogs

33940067
33940068
33940069
33940070
4890183

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(4-fluorophenyl)-methyl]-N-isopentyl-thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(4-fluor…

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)	4.11	10.9	-12.24	1	6	0	75	418.538	8	↓ MOL2 SDF SMILES Flexibase

4890280

Analogs

4890283
4890294
4890295

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopentylcarbamoyl-phenyl-methyl)-N-(2-methoxyethyl)thiadiazole-4-carboxamide N-(cyclopentylcarbamoyl-phenyl-m…

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)	2.28	6.74	-10.39	1	7	0	84	388.493	8	↓ MOL2 SDF SMILES Flexibase

4890283

Analogs

4890294
4890295
4890280

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopentylcarbamoyl-phenyl-methyl)-N-(2-methoxyethyl)thiadiazole-4-carboxamide N-(cyclopentylcarbamoyl-phenyl-m…

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)	2.28	8.1	-13.81	1	7	0	84	388.493	8	↓ MOL2 SDF SMILES Flexibase

4890294

Analogs

4890295
4890280

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(p-tolyl)methyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(p-tolyl…

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)	2.73	8.11	-10.07	1	7	0	84	402.52	8	↓ MOL2 SDF SMILES Flexibase

4890295

Analogs

4890280

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(p-tolyl)methyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(p-tolyl…

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)	2.73	8.19	-9.91	1	7	0	84	402.52	8	↓ MOL2 SDF SMILES Flexibase

4890301

Analogs

4890302

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)-(cyclopentylcarbamoyl)methyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide N-[(4-chlorophenyl)-(cyclopentyl…

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)	2.96	-0.29	-13.99	1	7	0	84	422.938	8	↓ MOL2 SDF SMILES Flexibase

4890302

Analogs

4890301

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)-(cyclopentylcarbamoyl)methyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide N-[(4-chlorophenyl)-(cyclopentyl…

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)	2.96	-1.07	-9.36	1	7	0	84	422.938	8	↓ MOL2 SDF SMILES Flexibase

4890306

Analogs

4965172
4965174
4965175
4965177
12638086

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(4-fluorophenyl)-methyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(4-fluor…

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)	2.44	0.59	-14.63	1	7	0	84	406.483	8	↓ MOL2 SDF SMILES Flexibase

4890307

Analogs

4965172
4965174
4965175
4965177
12638086

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(4-fluorophenyl)-methyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(4-fluor…

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)	2.44	-0.18	-9.89	1	7	0	84	406.483	8	↓ MOL2 SDF SMILES Flexibase

4890425

Analogs

4890428
4890449
4890451

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[cyclopentylcarbamoyl-(4-methoxyphenyl)-methyl]-thiadiazole-4-carboxamide N-allyl-N-[cyclopentylcarbamoyl-…

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)	3.00	7.16	-10.58	1	7	0	84	400.504	8	↓ MOL2 SDF SMILES Flexibase

4890428

Analogs

4890449
4890451
4890425

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[cyclopentylcarbamoyl-(4-methoxyphenyl)-methyl]-thiadiazole-4-carboxamide N-allyl-N-[cyclopentylcarbamoyl-…

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)	3.00	7.19	-10.45	1	7	0	84	400.504	8	↓ MOL2 SDF SMILES Flexibase

4890449

Analogs

12871570
1378519

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[cyclopentylcarbamoyl-(4-ethylphenyl)-methyl]-thiadiazole-4-carboxamide N-allyl-N-[cyclopentylcarbamoyl-…

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)	3.85	0.25	-8.6	1	6	0	75	398.532	8	↓ MOL2 SDF SMILES Flexibase

4890451

Analogs

12871570
1378519

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[cyclopentylcarbamoyl-(4-ethylphenyl)-methyl]-thiadiazole-4-carboxamide N-allyl-N-[cyclopentylcarbamoyl-…

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)	3.85	-0.03	-8.91	1	6	0	75	398.532	8	↓ MOL2 SDF SMILES Flexibase

4890462

Analogs

4890464

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(2-fluorophenyl)-methyl]-N-(3-hydroxypropyl)thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(2-fluor…

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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)	2.05	-2.45	-10.64	2	7	0	95	406.483	8	↓ MOL2 SDF SMILES Flexibase

4890464

Analogs

4890462

Draw Identity 99% 90% 80% 70%

Popular Name: N-[cyclopentylcarbamoyl-(2-fluorophenyl)-methyl]-N-(3-hydroxypropyl)thiadiazole-4-carboxamide N-[cyclopentylcarbamoyl-(2-fluor…

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)	2.05	-2.83	-10.83	2	7	0	95	406.483	8	↓ MOL2 SDF SMILES Flexibase

15936027

Analogs

15936028
4965109
4965111

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(cyclopentylamino)-2-oxo-1-phenyl-ethyl]-N-isopentyl-thiadiazole-4-carboxamide N-[(1R)-2-(cyclopentylamino)-2-o…

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)	3.95	10.83	-11.93	1	6	0	75	400.548	8	↓ MOL2 SDF SMILES Flexibase

15936028

Analogs

4965109
4965111

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenyl-ethyl]-N-isopentyl-thiadiazole-4-carboxamide N-[(1S)-2-(cyclopentylamino)-2-o…

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)	3.95	9.35	-9.73	1	6	0	75	400.548	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225198
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 = 225198 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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