ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11814187

Analogs

11814188

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-piperidyl]-N-[(2-fluorophenyl)methyl]propanamide 3-[(3S)-1-[[2-(difluoromethoxy)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)	4.24	1.68	-42.35	2	4	1	43	421.483	9	↓ MOL2 SDF SMILES Flexibase

11814188

Analogs

11814187

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-piperidyl]-N-[(2-fluorophenyl)methyl]propanamide 3-[(3R)-1-[[2-(difluoromethoxy)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)	4.24	1.74	-45.43	2	4	1	43	421.483	9	↓ MOL2 SDF SMILES Flexibase

11817703

Analogs

11817704

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-[(3-acetylphenyl)methyl]-3-piperidyl]-N-[(2-chlorophenyl)methyl]propanamide 3-[(3S)-1-[(3-acetylphenyl)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)	4.07	0.21	-44.62	2	4	1	51	413.969	8	↓ MOL2 SDF SMILES Flexibase

11817704

Analogs

11817703

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-1-[(3-acetylphenyl)methyl]-3-piperidyl]-N-[(2-chlorophenyl)methyl]propanamide 3-[(3R)-1-[(3-acetylphenyl)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)	4.07	-0.01	-47.63	2	4	1	51	413.969	8	↓ MOL2 SDF SMILES Flexibase

11818482

Analogs

11818483

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(2-ethoxyphenyl)methyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.99	0.15	-41.09	2	6	1	61	441.592	11	↓ MOL2 SDF SMILES Flexibase

11818483

Analogs

11818482

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2-ethoxyphenyl)methyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.99	0.16	-40.78	2	6	1	61	441.592	11	↓ MOL2 SDF SMILES Flexibase

11841945

Analogs

11841947
12300982
12300984
12459549
12459550

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(2-methoxyphenyl)methyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.61	0.21	-38.45	2	6	1	61	427.565	10	↓ MOL2 SDF SMILES Flexibase

11841947

Analogs

12300982
12300984
12459549
12459550
12465074

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2-methoxyphenyl)methyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.61	0.33	-38.9	2	6	1	61	427.565	10	↓ MOL2 SDF SMILES Flexibase

11842190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(2,3,6-trifluorophenyl)methyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.95	2.06	-40.59	2	5	1	52	451.509	9	↓ MOL2 SDF SMILES Flexibase

11842193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2,3,6-trifluorophenyl)methyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.95	2.06	-40.64	2	5	1	52	451.509	9	↓ MOL2 SDF SMILES Flexibase

11842546

Analogs

11842547
12020017
12020020
12373312
12373313

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxy-3-methyl-phenyl)methyl]-3-piperidyl]propanamid N-[(2,4-dimethoxyphenyl)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)	4.04	0.36	-45.23	2	6	1	61	441.592	10	↓ MOL2 SDF SMILES Flexibase

11842547

Analogs

12020017
12020020
12373312
12373313
11842546

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methoxy-3-methyl-phenyl)methyl]-3-piperidyl]propanamid N-[(2,4-dimethoxyphenyl)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)	4.04	0.46	-45.19	2	6	1	61	441.592	10	↓ MOL2 SDF SMILES Flexibase

11843102

Analogs

11843103
12463866
12463871

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(3-methoxyphenyl)methyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.63	-0.04	-43.51	2	6	1	61	427.565	10	↓ MOL2 SDF SMILES Flexibase

11843103

Analogs

12463866
12463871
11843102

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(3-methoxyphenyl)methyl]-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	3.63	0.06	-43.63	2	6	1	61	427.565	10	↓ MOL2 SDF SMILES Flexibase

11998534

Analogs

11998537

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-piperidyl]propanamid N-[(2,4-dimethoxyphenyl)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)	3.75	0.84	-40.15	2	6	1	61	445.555	10	↓ MOL2 SDF SMILES Flexibase

11998537

Analogs

11998534

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-piperidyl]propanamid N-[(2,4-dimethoxyphenyl)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)	3.75	0.83	-40.27	2	6	1	61	445.555	10	↓ MOL2 SDF SMILES Flexibase

12002144

Analogs

12002152

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-[(2-chlorophenyl)methyl]-3-piperidyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide 3-[(3S)-1-[(2-chlorophenyl)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)	4.23	-0.01	-38.98	2	5	1	52	431.984	9	↓ MOL2 SDF SMILES Flexibase

12002152

Analogs

12002144

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-1-[(2-chlorophenyl)methyl]-3-piperidyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide 3-[(3R)-1-[(2-chlorophenyl)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)	4.23	-0.41	-43.1	2	5	1	52	431.984	9	↓ MOL2 SDF SMILES Flexibase

12020017

Analogs

12020020
12373312
12373313
11842546
11842547

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-(m-tolylmethyl)-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	4.03	0.26	-42.45	2	5	1	52	411.566	9	↓ MOL2 SDF SMILES Flexibase

12020020

Analogs

12373312
12373313
12020017
11842546

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-(m-tolylmethyl)-3-piperidyl]propanamide N-[(2,4-dimethoxyphenyl)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)	4.03	0.1	-44.79	2	5	1	52	411.566	9	↓ MOL2 SDF SMILES Flexibase

12027892

Analogs

12027897

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxy-phenyl)methyl]-3-piperidyl]-N-[(2-fluorophenyl)methyl]propa 3-[(3S)-1-[(3-chloro-4-hydroxy-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)	3.85	-1.16	-50.53	3	5	1	63	435.947	8	↓ MOL2 SDF SMILES Flexibase

12027897

Analogs

12027892

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-1-[(3-chloro-4-hydroxy-5-methoxy-phenyl)methyl]-3-piperidyl]-N-[(2-fluorophenyl)methyl]propa 3-[(3R)-1-[(3-chloro-4-hydroxy-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)	3.85	-1.06	-49.66	3	5	1	63	435.947	8	↓ MOL2 SDF SMILES Flexibase

12027921

Analogs

12027924
39741408

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-[(2-chloro-6-fluoro-phenyl)methyl]-3-piperidyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide 3-[(3S)-1-[(2-chloro-6-fluoro-ph…

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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)	4.35	0.47	-36.68	2	5	1	52	449.974	9	↓ MOL2 SDF SMILES Flexibase

12027924

Analogs

39741408
12027921

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-1-[(2-chloro-6-fluoro-phenyl)methyl]-3-piperidyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide 3-[(3R)-1-[(2-chloro-6-fluoro-ph…

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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)	4.35	0.47	-36.59	2	5	1	52	449.974	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47202
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 = 47202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47202&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": "47202"        

    });
</script>

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