ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36637367

Analogs

36637884

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2-(1-naphthyl)acetamide N-(6-bromo-1,3-benzothiazol-2-yl…

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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)	5.70	14.56	-56.9	1	4	1	38	469.428	6	↓ MOL2 SDF SMILES Flexibase

36637399

Analogs

5115026

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-dimethylaminoethyl)-N-(6-et…

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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)	5.80	15.37	-55.79	1	4	1	38	418.586	7	↓ MOL2 SDF SMILES Flexibase

36637676

Analogs

36640483

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-dimethylaminoethyl)-N-(4-me…

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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)	5.32	13.88	-55.6	1	5	1	47	434.585	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.32	11.42	-16.01	0	5	0	46	433.577	7	↓ MOL2 SDF SMILES Flexibase

36637734

Analogs

5115026

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(6-met…

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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)	6.09	15.95	-53.47	1	4	1	38	432.613	8	↓ MOL2 SDF SMILES Flexibase

36637780

Analogs

10461163

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(6-eth…

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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)	6.07	15.52	-55.37	1	5	1	47	462.639	10	↓ MOL2 SDF SMILES Flexibase

36637812

Analogs

5115274

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(6-flu…

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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)	5.80	15.37	-54.96	1	4	1	38	436.576	8	↓ MOL2 SDF SMILES Flexibase

36637847

Analogs

10461295

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2-(1-naphthyl)acetamide N-(6-chloro-1,3-benzothiazol-2-y…

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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)	6.32	15.82	-54.32	1	4	1	38	453.031	8	↓ MOL2 SDF SMILES Flexibase

36637884

Analogs

36637367

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2-(1-naphthyl)acetamide N-(6-bromo-1,3-benzothiazol-2-yl…

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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	15.91	-54.35	1	4	1	38	497.482	8	↓ MOL2 SDF SMILES Flexibase

36637933

Analogs

5115026

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(6-eth…

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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)	6.55	16.74	-53.35	1	4	1	38	446.64	9	↓ MOL2 SDF SMILES Flexibase

36637971

Analogs

36640355
5115490

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(4-met…

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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)	6.06	16.62	-38.94	1	4	1	38	432.613	8	↓ MOL2 SDF SMILES Flexibase

36638021

Analogs

10065842

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(4-eth…

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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)	6.05	15.76	-62.56	1	5	1	47	462.639	10	↓ MOL2 SDF SMILES Flexibase

36638053

Analogs

10065883

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(4-flu…

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)	5.78	15.11	-35.52	1	4	1	38	436.576	8	↓ MOL2 SDF SMILES Flexibase

36638089

Analogs

10065920

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2-(1-naphthyl)acetamide N-(4-chloro-1,3-benzothiazol-2-y…

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)	6.29	15.55	-35.06	1	4	1	38	453.031	8	↓ MOL2 SDF SMILES Flexibase

36638219

Analogs

36698916
10066145

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(4,5-d…

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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)	6.47	16.8	-59.14	1	4	1	38	446.64	8	↓ MOL2 SDF SMILES Flexibase

36640355

Analogs

36641923
36647408
36637971
5115490

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(4,6-d…

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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)	6.47	16.9	-59	1	4	1	38	446.64	8	↓ MOL2 SDF SMILES Flexibase

36640420

Analogs

36641921
36647407
36647427
36703526
5122168

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(5,7-d…

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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)	6.47	16.6	-53.12	1	4	1	38	446.64	8	↓ MOL2 SDF SMILES Flexibase

36640483

Analogs

36637676

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(4-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)	6.07	15.25	-52.66	1	5	1	47	462.639	9	↓ MOL2 SDF SMILES Flexibase

36640565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-(2-diethylaminoethyl)-N-(4,6-d…

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)	5.90	15.45	-52.14	1	4	1	38	454.566	8	↓ MOL2 SDF SMILES Flexibase

36643170

Analogs

36643389

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-[3-(dimethylamino)propyl]-N-(6…

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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)	5.61	15.37	-54.32	1	4	1	38	418.586	7	↓ MOL2 SDF SMILES Flexibase

36643272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-[3-(dimethylamino)propyl]-N-(6…

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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)	5.59	14.93	-56.18	1	5	1	47	448.612	9	↓ MOL2 SDF SMILES Flexibase

36643320

Analogs

36643525
36645079
36645182
36647419
4359658

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1-naphthyl)acetamide N-(6-chloro-1,3-benzothiazol-2-y…

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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	15.23	-54.75	1	4	1	38	439.004	7	↓ MOL2 SDF SMILES Flexibase

36643351

Analogs

36710372
36643344

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1-naphthyl)acetamide N-(6-bromo-1,3-benzothiazol-2-yl…

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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)	5.97	15.33	-54.75	1	4	1	38	483.455	7	↓ MOL2 SDF SMILES Flexibase

36643389

Analogs

36643170

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-[3-(dimethylamino)propyl]-N-(6…

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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)	6.07	16.13	-54.25	1	4	1	38	432.613	8	↓ MOL2 SDF SMILES Flexibase

36643525

Analogs

36707777
36643320
36643513

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1-naphthyl)acetamide N-(4-chloro-1,3-benzothiazol-2-y…

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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)	5.81	14.96	-38.33	1	4	1	38	439.004	7	↓ MOL2 SDF SMILES Flexibase

36643665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-[3-(dimethylamino)propyl]-N-(4…

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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)	5.98	16.21	-59.68	1	4	1	38	432.613	7	↓ MOL2 SDF SMILES Flexibase

36643706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-[3-(dimethylamino)propyl]-N-(4…

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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)	5.98	16.32	-59.27	1	4	1	38	432.613	7	↓ MOL2 SDF SMILES Flexibase

36643747

Analogs

36645085
36647428
36698973
5122619
20589446

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1-naphthyl)acetamide N-[3-(dimethylamino)propyl]-N-(5…

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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)	5.98	16.02	-54.11	1	4	1	38	432.613	7	↓ MOL2 SDF SMILES Flexibase

36643804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1-naphthyl)acetamide N-(4,6-difluoro-1,3-benzothiazol…

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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)	5.41	14.87	-52.8	1	4	1	38	440.539	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 103030
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 = 103030 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103030&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": "103030"        

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