ZINC 12

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ZINC Item

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12229493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-3-carboxamide N-(1,3-benzothiazol-2-yl)-N-(2-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)	2.61	2.15	-44.85	1	6	1	64	331.421	5	↓ MOL2 SDF SMILES Flexibase

12229496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzothiazol-2-yl)-N-(3-dimethylaminopropyl)-5-methyl-isoxazole-3-carboxamide N-(1,3-benzothiazol-2-yl)-N-(3-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)	2.88	2.31	-46.62	1	6	1	64	345.448	6	↓ MOL2 SDF SMILES Flexibase

12229501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)isoxazole-3-carboxamide N-(2-dimethylaminoethyl)-5-methy…

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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)	3.03	2.37	-38.1	1	6	1	64	345.448	5	↓ MOL2 SDF SMILES Flexibase

12229505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-dimethylaminopropyl)-5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)isoxazole-3-carboxamide N-(3-dimethylaminopropyl)-5-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)	3.30	2.51	-40.21	1	6	1	64	359.475	6	↓ MOL2 SDF SMILES Flexibase

12229510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide N-(2-dimethylaminoethyl)-N-(6-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)	2.64	2.06	-39.8	1	7	1	73	361.447	6	↓ MOL2 SDF SMILES Flexibase

12229512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-dimethylaminopropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide N-(3-dimethylaminopropyl)-N-(6-m…

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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)	2.91	2.2	-41.72	1	7	1	73	375.474	7	↓ MOL2 SDF SMILES Flexibase

12229516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-3-carboxamide 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)	3.26	1.96	-44.6	1	6	1	64	365.866	5	↓ MOL2 SDF SMILES Flexibase

12229520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-dimethylaminopropyl)-5-methyl-isoxazole-3-carboxamide 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)	3.53	2.14	-45.13	1	6	1	64	379.893	6	↓ MOL2 SDF SMILES Flexibase

12229524

Analogs

12229528

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide N-(2-dimethylaminoethyl)-N-(6-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)	2.75	2.88	-44.06	1	6	1	64	349.411	5	↓ MOL2 SDF SMILES Flexibase

12229528

Analogs

12229524

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide 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)	3.50	3.22	-41.55	1	6	1	64	377.465	7	↓ MOL2 SDF SMILES Flexibase

12229530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-dimethylaminopropyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide N-(3-dimethylaminopropyl)-N-(6-f…

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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)	3.02	3.03	-45.27	1	6	1	64	363.438	6	↓ MOL2 SDF SMILES Flexibase

12229532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide N-(2-dimethylaminoethyl)-N-(4-me…

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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)	2.61	2.14	-49.09	1	7	1	73	361.447	6	↓ MOL2 SDF SMILES Flexibase

12229536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-dimethylaminopropyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide N-(3-dimethylaminopropyl)-N-(4-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)	2.89	2.32	-50.35	1	7	1	73	375.474	7	↓ MOL2 SDF SMILES Flexibase

12229540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-3-carboxamide 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)	3.24	2.03	-47.36	1	6	1	64	365.866	5	↓ MOL2 SDF SMILES Flexibase

12229541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-dimethylaminopropyl)-5-methyl-isoxazole-3-carboxamide 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)	3.51	2.08	-39.28	1	6	1	64	379.893	6	↓ MOL2 SDF SMILES Flexibase

12229545

Analogs

12229549

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide N-(2-dimethylaminoethyl)-N-(4-fl…

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)	2.72	2.9	-49.75	1	6	1	64	349.411	5	↓ MOL2 SDF SMILES Flexibase

12229549

Analogs

12229545

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide N-(2-diethylaminoethyl)-N-(4-flu…

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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)	3.47	3.25	-47.27	1	6	1	64	377.465	7	↓ MOL2 SDF SMILES Flexibase

12229553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-dimethylaminopropyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxamide N-(3-dimethylaminopropyl)-N-(4-f…

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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)	2.99	2.95	-39.94	1	6	1	64	363.438	6	↓ MOL2 SDF SMILES Flexibase

12229555

Analogs

11613304

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-3-carboxamide 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)	2.84	3.6	-48.69	1	6	1	64	367.401	5	↓ MOL2 SDF SMILES Flexibase

12229560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-dimethylaminopropyl)-5-methyl-isoxazole-3-carboxamide 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)	3.11	3.78	-48.97	1	6	1	64	381.428	6	↓ MOL2 SDF SMILES Flexibase

12229562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-3-carboxamide N-(4,7-dimethoxy-1,3-benzothiazo…

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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)	2.62	2.05	-40.56	1	8	1	82	391.473	7	↓ MOL2 SDF SMILES Flexibase

12229567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-dimethylaminopropyl)-5-methyl-isoxazole-3-carboxamide N-(4,7-dimethoxy-1,3-benzothiazo…

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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)	2.89	2.19	-43.17	1	8	1	82	405.5	8	↓ MOL2 SDF SMILES Flexibase

12229571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxami 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)	3.02	2.35	-38.82	1	7	1	73	375.474	6	↓ MOL2 SDF SMILES Flexibase

12229575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-dimethylaminopropyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-methyl-isoxazole-3-carboxam N-(3-dimethylaminopropyl)-N-(4-m…

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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)	3.29	2.54	-41.04	1	7	1	73	389.501	7	↓ MOL2 SDF SMILES Flexibase

12229579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-3-carboxamid N-(7-chloro-4-methyl-1,3-benzoth…

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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)	3.64	2.34	-43.35	1	6	1	64	379.893	5	↓ MOL2 SDF SMILES Flexibase

12229584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-dimethylaminopropyl)-5-methyl-isoxazole-3-carboxami N-(7-chloro-4-methyl-1,3-benzoth…

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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)	3.91	1.71	-40.15	1	6	1	64	393.92	6	↓ MOL2 SDF SMILES Flexibase

12229628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-5-methyl-isoxazole-3-carboxami N-(7-chloro-4-methoxy-1,3-benzot…

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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)	3.24	2.01	-46.08	1	7	1	73	395.892	6	↓ MOL2 SDF SMILES Flexibase

12229633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-dimethylaminopropyl)-5-methyl-isoxazole-3-carboxam N-(7-chloro-4-methoxy-1,3-benzot…

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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)	3.52	2.16	-47.92	1	7	1	73	409.919	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 96269
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 = 96269 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=96269&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', {
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