ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

751203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chlorophenyl)carbamoylamino]-N-cyclopropyl-2-(4-methylpiperidino)benzamide 5-[(4-chlorophenyl)carbamoylamin…

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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)	4.56	-3.52	-13.98	3	6	0	73	426.948	5	↓ MOL2 SDF SMILES Flexibase

751209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chlorophenyl)carbamoylamino]-N-cyclopropyl-2-(4-methylpiperidino)benzamide 5-[(3-chlorophenyl)carbamoylamin…

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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)	4.54	-3.51	-15.58	3	6	0	73	426.948	5	↓ MOL2 SDF SMILES Flexibase

751211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(4-methylpiperidino)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide N-cyclopropyl-2-(4-methylpiperid…

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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)	4.75	-1.18	-13.26	3	6	0	73	460.5	6	↓ MOL2 SDF SMILES Flexibase

751215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(4-methylpiperidino)-5-(m-tolylcarbamoylamino)benzamide N-cyclopropyl-2-(4-methylpiperid…

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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	-3.02	-13.97	3	6	0	73	406.53	5	↓ MOL2 SDF SMILES Flexibase

751217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(4-methylpiperidino)-5-(p-tolylcarbamoylamino)benzamide N-cyclopropyl-2-(4-methylpiperid…

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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)	4.33	-3.02	-14	3	6	0	73	406.53	5	↓ MOL2 SDF SMILES Flexibase

751220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidino)phenyl]carbamoylamino]benzoic-acid-ethyl-ester 4-[[3-(cyclopropylcarbamoyl)-4-(…

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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)	4.43	10.54	-22.45	3	8	0	100	464.566	8	↓ MOL2 SDF SMILES Flexibase

751221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2-fluorophenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2-fluorophenyl…

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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)	4.00	-2.59	-12.45	3	6	0	73	410.493	5	↓ MOL2 SDF SMILES Flexibase

751223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(3-fluorophenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(3-fluorophenyl…

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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)	4.02	-2.6	-16.6	3	6	0	73	410.493	5	↓ MOL2 SDF SMILES Flexibase

751227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-(4-methylpiperidino)benzamide 5-[(2-bromophenyl)carbamoylamino…

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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)	4.64	9.69	-16.13	3	6	0	73	471.399	5	↓ MOL2 SDF SMILES Flexibase

751230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-cyanophenyl)carbamoylamino]-N-cyclopropyl-2-(4-methylpiperidino)benzamide 5-[(3-cyanophenyl)carbamoylamino…

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)	3.61	-1.99	-19.27	3	7	0	97	417.513	5	↓ MOL2 SDF SMILES Flexibase

751234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2,3-dichloroph…

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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)	5.14	-3.48	-11.8	3	6	0	73	461.393	5	↓ MOL2 SDF SMILES Flexibase

751239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2,4-dichloroph…

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)	5.17	10.09	-15.75	3	6	0	73	461.393	5	↓ MOL2 SDF SMILES Flexibase

751243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2,4-dimethoxyp…

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)	3.92	7.7	-18.81	3	8	0	92	452.555	7	↓ MOL2 SDF SMILES Flexibase

751245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2,6-dimethylphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2,6-dimethylph…

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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)	3.75	-2.52	-13.43	3	6	0	73	420.557	5	↓ MOL2 SDF SMILES Flexibase

751249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2-methoxypheny…

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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)	3.89	-3.2	-13.15	3	7	0	82	422.529	6	↓ MOL2 SDF SMILES Flexibase

751251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(3-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(3-methoxypheny…

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)	3.91	-3.33	-17.15	3	7	0	82	422.529	6	↓ MOL2 SDF SMILES Flexibase

751254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(4-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(4-methoxypheny…

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)	3.94	-3.34	-14.93	3	7	0	82	422.529	6	↓ MOL2 SDF SMILES Flexibase

751259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(4-methylpiperidino)-5-(o-tolylcarbamoylamino)benzamide N-cyclopropyl-2-(4-methylpiperid…

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)	4.28	-2.78	-13.73	3	6	0	73	406.53	5	↓ MOL2 SDF SMILES Flexibase

751263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(4-methylpiperidino)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide N-cyclopropyl-2-(4-methylpiperid…

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)	4.78	9.99	-20.68	3	6	0	73	460.5	6	↓ MOL2 SDF SMILES Flexibase

751265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chloro-4-methyl-phenyl)carbamoylamino]-N-cyclopropyl-2-(4-methylpiperidino)benzamide 5-[(3-chloro-4-methyl-phenyl)car…

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)	4.93	-3.19	-12.99	3	6	0	73	440.975	5	↓ MOL2 SDF SMILES Flexibase

751269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2,4-dimethylphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2,4-dimethylph…

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)	4.71	-2.45	-13.99	3	6	0	73	420.557	5	↓ MOL2 SDF SMILES Flexibase

751273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(3-ethylphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(3-ethylphenyl)…

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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)	4.77	-2.88	-13.66	3	6	0	73	420.557	6	↓ MOL2 SDF SMILES Flexibase

751275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(3,4-dimethylph…

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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)	4.71	-2.75	-13.98	3	6	0	73	420.557	5	↓ MOL2 SDF SMILES Flexibase

751282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2,3-dimethylphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2,3-dimethylph…

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)	4.68	-2.55	-13.94	3	6	0	73	420.557	5	↓ MOL2 SDF SMILES Flexibase

751286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chloro-4-fluoro-phenyl)carbamoylamino]-N-cyclopropyl-2-(4-methylpiperidino)benzamide 5-[(3-chloro-4-fluoro-phenyl)car…

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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)	4.65	9.5	-19.61	3	6	0	73	444.938	5	↓ MOL2 SDF SMILES Flexibase

751288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(3,5-dimethoxyphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(3,5-dimethoxyp…

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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)	3.92	7.58	-22.45	3	8	0	92	452.555	7	↓ MOL2 SDF SMILES Flexibase

751292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2-ethylphenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2-ethylphenyl)…

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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)	4.75	-2.55	-13.22	3	6	0	73	420.557	6	↓ MOL2 SDF SMILES Flexibase

751294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-5-[(2,6-dichlorophenyl)carbamoylamino]-2-(4-methylpiperidino)benzamide N-cyclopropyl-5-[(2,6-dichloroph…

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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)	5.14	9.98	-17.21	3	6	0	73	461.393	5	↓ MOL2 SDF SMILES Flexibase

751296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-cyanophenyl)carbamoylamino]-N-cyclopropyl-2-(4-methylpiperidino)benzamide 5-[(4-cyanophenyl)carbamoylamino…

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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	-1.96	-17.21	3	7	0	97	417.513	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1069
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 = 1069 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1069&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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