ZINC 12

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ZINC Item

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54663722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chloro-4,5-dimethoxy-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (3-chloro-4,5-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)	1.43	5.29	-13.54	0	7	0	78	365.817	4	↓ MOL2 SDF SMILES Flexibase

54663764

Analogs

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Popular Name: (3-chloro-5-ethoxy-4-propoxy-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (3-chloro-5-ethoxy-4-propoxy-phe…

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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)	2.69	7.94	-12.94	0	7	0	78	407.898	7	↓ MOL2 SDF SMILES Flexibase

54663836

Analogs

4239638
4461118
4461315

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-3-nitro-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (4-methyl-3-nitro-phenyl)-[4-(3-…

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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)	1.32	6.73	-20.7	0	8	0	105	330.344	3	↓ MOL2 SDF SMILES Flexibase

54663974

Analogs

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Popular Name: [2-(difluoromethoxy)phenyl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone [2-(difluoromethoxy)phenyl]-[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)	2.10	5.33	-17.1	0	6	0	68	337.326	4	↓ MOL2 SDF SMILES Flexibase

54664013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(difluoromethoxy)phenyl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone [4-(difluoromethoxy)phenyl]-[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)	1.60	5.03	-16.25	0	6	0	68	337.326	4	↓ MOL2 SDF SMILES Flexibase

54664025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-methoxy-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (5-chloro-2-methoxy-phenyl)-[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)	2.19	5.57	-14.61	0	6	0	68	335.791	3	↓ MOL2 SDF SMILES Flexibase

54664052

Analogs

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Popular Name: methyl methyl

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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)	1.15	6.11	-14.79	0	7	0	86	329.356	4	↓ MOL2 SDF SMILES Flexibase

54664110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-[4-(trifluoromethoxy)phenyl]methanone [4-(3-methyl-1,2,4-oxadiazol-5-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)	1.95	5.25	-13.45	0	6	0	68	355.316	4	↓ MOL2 SDF SMILES Flexibase

54664199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methyl-2-nitro-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (3-methyl-2-nitro-phenyl)-[4-(3-…

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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)	1.29	7.13	-24.54	0	8	0	105	330.344	3	↓ MOL2 SDF SMILES Flexibase

54664280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxy-3-nitro-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (4-methoxy-3-nitro-phenyl)-[4-(3…

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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)	0.93	6.24	-23.2	0	9	0	114	346.343	4	↓ MOL2 SDF SMILES Flexibase

54664307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-dimethoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (2,4-dimethoxyphenyl)-[4-(3-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)	1.57	4.36	-17.28	0	7	0	78	331.372	4	↓ MOL2 SDF SMILES Flexibase

54664314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (2-ethoxyphenyl)-[4-(3-methyl-1,…

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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)	1.92	6.01	-16.59	0	6	0	68	315.373	4	↓ MOL2 SDF SMILES Flexibase

54664330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dimethoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (3,4-dimethoxyphenyl)-[4-(3-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)	0.63	4.67	-16.56	0	7	0	78	331.372	4	↓ MOL2 SDF SMILES Flexibase

54664347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-(2-nitrophenyl)methanone [4-(3-methyl-1,2,4-oxadiazol-5-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)	0.89	6.96	-23.68	0	8	0	105	316.317	3	↓ MOL2 SDF SMILES Flexibase

54664399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-[2-(trifluoromethyl)phenyl]methanone [4-(3-methyl-1,2,4-oxadiazol-5-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)	1.83	6.42	-17.63	0	5	0	59	339.317	3	↓ MOL2 SDF SMILES Flexibase

54664421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-(4-nitrophenyl)methanone [4-(3-methyl-1,2,4-oxadiazol-5-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)	0.94	6.16	-15.61	0	8	0	105	316.317	3	↓ MOL2 SDF SMILES Flexibase

54664967

Analogs

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Popular Name: (2-bromo-5-fluoro-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (2-bromo-5-fluoro-phenyl)-[4-(3-…

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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)	1.88	6.13	-12.62	0	5	0	59	368.206	2	↓ MOL2 SDF SMILES Flexibase

54665380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-fluoro-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (5-bromo-2-fluoro-phenyl)-[4-(3-…

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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)	1.88	6.17	-14.24	0	5	0	59	368.206	2	↓ MOL2 SDF SMILES Flexibase

54674291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromo-4-methoxy-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (3-bromo-4-methoxy-phenyl)-[4-(3…

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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)	1.78	5.41	-16.1	0	6	0	68	380.242	3	↓ MOL2 SDF SMILES Flexibase

54674361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (2,5-dimethylphenyl)-[4-(3-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)	1.81	6.75	-12.42	0	5	0	59	299.374	2	↓ MOL2 SDF SMILES Flexibase

54703835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dipropoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (3,4-dipropoxyphenyl)-[4-(3-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)	2.39	8.07	-16.26	0	7	0	78	387.48	8	↓ MOL2 SDF SMILES Flexibase

54703837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methyl-3-nitro-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (2-methyl-3-nitro-phenyl)-[4-(3-…

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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)	1.29	6.65	-18.7	0	8	0	105	330.344	3	↓ MOL2 SDF SMILES Flexibase

65538299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2-methoxy-phenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methanone (4-chloro-2-methoxy-phenyl)-[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)	2.19	5.56	-15.4	0	6	0	68	335.791	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62510
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 = 62510 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=62510&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": "62510"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was