ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12403466

Analogs

12580152
33422994

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[1-(4-biphenylyl)ethylidene]-2-(2-bromo-4-tert-butylphenoxy)acetohydrazide N'-[1-(4-biphenylyl)ethylidene]-…

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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)	7.22	1.64	-20.29	1	4	0	51	479.418	7	↓ MOL2 SDF SMILES Flexibase

14017025

Analogs

566710

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-chloro-3-methylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (4-chloro-3-methylp…

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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)	5.92	12.06	-18.19	1	4	0	51	378.859	6	↓ MOL2 SDF SMILES Flexibase

14017028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-chloro-3,5-dimethylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (4-chloro-3,5-dimet…

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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)	6.30	12.63	-18.3	1	4	0	51	392.886	6	↓ MOL2 SDF SMILES Flexibase

14017031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [2-(1-methylethyl)phenoxy]-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, [2-(1-methylethyl)p…

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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)	5.86	12.93	-18.23	1	4	0	51	372.468	7	↓ MOL2 SDF SMILES Flexibase

14017034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [2-(1-methylpropyl)phenoxy]-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, [2-(1-methylpropyl)…

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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)	6.20	13.58	-18.15	1	4	0	51	386.495	8	↓ MOL2 SDF SMILES Flexibase

14017035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [2-(1-methylpropyl)phenoxy]-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, [2-(1-methylpropyl)…

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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)	6.20	13.58	-18.16	1	4	0	51	386.495	8	↓ MOL2 SDF SMILES Flexibase

14017037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2,4-dimethylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (2,4-dimethylphenox…

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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)	5.69	12.34	-18.16	1	4	0	51	358.441	6	↓ MOL2 SDF SMILES Flexibase

14017039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (3,5-dimethylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (3,5-dimethylphenox…

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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)	5.69	12.29	-18.59	1	4	0	51	358.441	6	↓ MOL2 SDF SMILES Flexibase

14017041

Analogs

5753375

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [4-(1-methylethyl)phenoxy]-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, [4-(1-methylethyl)p…

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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)	6.38	12.89	-18.08	1	4	0	51	372.468	7	↓ MOL2 SDF SMILES Flexibase

14017043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2,6-dimethylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (2,6-dimethylphenox…

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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)	5.67	12.42	-16.92	1	4	0	51	358.441	6	↓ MOL2 SDF SMILES Flexibase

14017055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, phenoxy-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, phenoxy-, ([1,1'-bi…

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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)	4.86	10.96	-18.56	1	4	0	51	330.387	6	↓ MOL2 SDF SMILES Flexibase

14017061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2,4-dichlorophenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (2,4-dichlorophenox…

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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)	6.15	12	-20.27	1	4	0	51	399.277	6	↓ MOL2 SDF SMILES Flexibase

14017070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2-methylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (2-methylphenoxy)-,…

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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)	5.26	11.67	-18.22	1	4	0	51	344.414	6	↓ MOL2 SDF SMILES Flexibase

14017073

Analogs

565803

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-methylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (4-methylphenoxy)-,…

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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)	5.31	11.63	-18.49	1	4	0	51	344.414	6	↓ MOL2 SDF SMILES Flexibase

14017076

Analogs

5719367

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-chloro-2-methylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (4-chloro-2-methylp…

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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)	5.92	12.18	-17.86	1	4	0	51	378.859	6	↓ MOL2 SDF SMILES Flexibase

14017079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propanoic acid, 2-(2,4-dichlorophenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide propanoic acid, 2-(2,4-dichlorop…

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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)	6.51	12.58	-19.6	1	4	0	51	413.304	6	↓ MOL2 SDF SMILES Flexibase

14017082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propanoic acid, 2-(2,4-dichlorophenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide propanoic acid, 2-(2,4-dichlorop…

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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)	6.51	12.58	-19.61	1	4	0	51	413.304	6	↓ MOL2 SDF SMILES Flexibase

14017091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2-bromo-4-methylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (2-bromo-4-methylph…

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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	12.27	-20.4	1	4	0	51	423.31	6	↓ MOL2 SDF SMILES Flexibase

14017094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-bromo-3-methylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (4-bromo-3-methylph…

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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	12.15	-18.19	1	4	0	51	423.31	6	↓ MOL2 SDF SMILES Flexibase

14017101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2-chlorophenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (2-chlorophenoxy)-,…

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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)	5.49	11.5	-20.86	1	4	0	51	364.832	6	↓ MOL2 SDF SMILES Flexibase

14017106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-bromo-2-methylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (4-bromo-2-methylph…

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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	12.29	-17.8	1	4	0	51	423.31	6	↓ MOL2 SDF SMILES Flexibase

14017109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2-bromo-4-ethylphenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (2-bromo-4-ethylphe…

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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)	6.52	13.04	-20.25	1	4	0	51	437.337	7	↓ MOL2 SDF SMILES Flexibase

14017111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-bromo-2-chlorophenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (4-bromo-2-chloroph…

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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)	6.28	12.11	-20.21	1	4	0	51	443.728	6	↓ MOL2 SDF SMILES Flexibase

14017114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [2-bromo-4-(1-methylethyl)phenoxy]-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, [2-bromo-4-(1-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)	7.11	13.53	-19.99	1	4	0	51	451.364	7	↓ MOL2 SDF SMILES Flexibase

14017116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [2-bromo-4-(1,1-dimethylethyl)phenoxy]-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, [2-bromo-4-(1,1-dim…

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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)	7.31	13.92	-20	1	4	0	51	465.391	7	↓ MOL2 SDF SMILES Flexibase

14017122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [4-(1-methylpropyl)phenoxy]-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, [4-(1-methylpropyl)…

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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)	6.72	13.54	-18.08	1	4	0	51	386.495	8	↓ MOL2 SDF SMILES Flexibase

14017125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [4-(1-methylpropyl)phenoxy]-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, [4-(1-methylpropyl)…

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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)	6.72	13.54	-18.03	1	4	0	51	386.495	8	↓ MOL2 SDF SMILES Flexibase

14017127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2-bromo-4-chlorophenoxy)-, ([1,1'-biphenyl]-4-ylmethylene)hydrazide acetic acid, (2-bromo-4-chloroph…

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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)	6.28	12.11	-20.05	1	4	0	51	443.728	6	↓ MOL2 SDF SMILES Flexibase

16577086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorophenoxy)-N-[1-(4-phenylphenyl)propylideneamino]acetamide 2-(2,4-dichlorophenoxy)-N-[1-(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)	6.56	13.29	-19.76	1	4	0	51	427.331	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101856
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 = 101856 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101856&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": "101856"        

    });
</script>

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