ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

21540101

Analogs

15736042

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-methoxyphenyl)-2-(5-oxopyri…

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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)	3.57	7.75	-21.1	1	6	0	73	391.452	4	↓ MOL2 SDF SMILES Flexibase

21540103

Analogs

15736056

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-methoxyphenyl)-2-(5-oxopyri…

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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)	3.59	7.73	-19.19	1	6	0	73	391.452	4	↓ MOL2 SDF SMILES Flexibase

21540106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-bromophenyl)-2-(5-oxopyrido…

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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)	4.30	9.2	-14.54	1	5	0	64	440.322	3	↓ MOL2 SDF SMILES Flexibase

21540109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-chlorophenyl)-2-(5-oxopyrid…

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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)	4.17	9.07	-14.78	1	5	0	64	395.871	3	↓ MOL2 SDF SMILES Flexibase

21540111

Analogs

15736038

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-chlorophenyl)-2-(5-oxopyrid…

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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)	4.22	8.95	-17.28	1	5	0	64	395.871	3	↓ MOL2 SDF SMILES Flexibase

21540113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2,4-dimethoxy-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(5-chloro-2,4-dimethoxy-phenyl…

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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)	4.18	7.74	-19.26	1	7	0	82	455.923	5	↓ MOL2 SDF SMILES Flexibase

21540114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-chloro-2-methyl-phenyl)-2-(…

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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)	4.59	9.76	-16.65	1	5	0	64	409.898	3	↓ MOL2 SDF SMILES Flexibase

21540116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(5-chloro-2-methyl-phenyl)-2-(…

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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)	4.59	9.75	-17.67	1	5	0	64	409.898	3	↓ MOL2 SDF SMILES Flexibase

21540122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-difluorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2,4-difluorophenyl)-2-(5-oxop…

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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)	3.79	8.73	-18.7	1	5	0	64	397.406	3	↓ MOL2 SDF SMILES Flexibase

21540124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethoxyphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3,5-dimethoxyphenyl)-2-(5-oxo…

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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)	3.58	7.08	-20.4	1	7	0	82	421.478	5	↓ MOL2 SDF SMILES Flexibase

21540127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dimethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2,6-dimethylphenyl)-2-(5-oxop…

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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)	3.40	9.71	-17.58	1	5	0	64	389.48	3	↓ MOL2 SDF SMILES Flexibase

21540129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-fluorophenyl)-2-(5-oxopyrid…

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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)	3.65	8.54	-15.41	1	5	0	64	379.416	3	↓ MOL2 SDF SMILES Flexibase

21540131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-fluorophenyl)-2-(5-oxopyrid…

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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)	3.68	8.5	-20.36	1	5	0	64	379.416	3	↓ MOL2 SDF SMILES Flexibase

21540133

Analogs

15736055

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-fluorophenyl)-2-(5-oxopyrid…

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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)	3.70	8.49	-17.97	1	5	0	64	379.416	3	↓ MOL2 SDF SMILES Flexibase

21540139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-bromo-2-fluoro-phenyl)-2-(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)	4.44	9.29	-18.39	1	5	0	64	458.312	3	↓ MOL2 SDF SMILES Flexibase

21540141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(o-tolyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(o-tolyl)-2-(5-oxopyrido[2,3-b…

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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)	3.94	9.24	-16.89	1	5	0	64	375.453	3	↓ MOL2 SDF SMILES Flexibase

21540143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-chloro-4-methyl-phenyl)-2-(…

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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)	4.59	9.58	-19.18	1	5	0	64	409.898	3	↓ MOL2 SDF SMILES Flexibase

21540144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2,5-dimethylphenyl)-2-(5-oxop…

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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)	4.36	9.93	-16.97	1	5	0	64	389.48	3	↓ MOL2 SDF SMILES Flexibase

21540146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2,5-dimethoxyphenyl)-2-(5-oxo…

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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)	3.58	7.16	-19.63	1	7	0	82	421.478	5	↓ MOL2 SDF SMILES Flexibase

21540153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-chloro-4-methyl-phenyl)-2-(…

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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)	4.59	9.85	-19.19	1	5	0	64	409.898	3	↓ MOL2 SDF SMILES Flexibase

21540160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3,5-dimethylphenyl)-2-(5-oxop…

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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)	4.36	9.76	-17.63	1	5	0	64	389.48	3	↓ MOL2 SDF SMILES Flexibase

21540162

Analogs

8605733

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethyl-6-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-ethyl-6-methyl-phenyl)-2-(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)	3.87	10.6	-16.97	1	5	0	64	403.507	4	↓ MOL2 SDF SMILES Flexibase

21540167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-ethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-ethylphenyl)-2-(5-oxopyrido…

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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)	4.43	9.87	-17.58	1	5	0	64	389.48	4	↓ MOL2 SDF SMILES Flexibase

21540177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(5-chloro-2-methoxy-phenyl)-2-…

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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)	4.20	8.38	-17.32	1	6	0	73	425.897	4	↓ MOL2 SDF SMILES Flexibase

21540191

Analogs

6917433

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(p-tolyl)acetamide 2-(5-oxopyrido[2,3-b][1,5]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)	3.99	9.09	-17.57	1	5	0	64	375.453	3	↓ MOL2 SDF SMILES Flexibase

21540194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-methoxyphenyl)-2-(5-oxopyri…

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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)	3.55	7.86	-16.63	1	6	0	73	391.452	4	↓ MOL2 SDF SMILES Flexibase

21540257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-fluoro-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-chloro-4-fluoro-phenyl)-2-(…

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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)	4.31	9.26	-18.41	1	5	0	64	413.861	3	↓ MOL2 SDF SMILES Flexibase

21540259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-fluoro-4-methyl-phenyl)-2-(…

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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)	4.08	9.16	-20.62	1	5	0	64	393.443	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 92602
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 = 92602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=92602&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": "92602"        

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