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ZINC Item

Suppliers, Protomers, & Similar Substances

11817432

Analogs

11817433

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxy-1-(m-tolylmethyl)piperidin-2-one (3R)-3-[[(3-fluorophenyl)methyla…

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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)	2.64	-1.33	-39.65	3	4	1	57	357.449	6	↓ MOL2 SDF SMILES Flexibase

11817433

Analogs

11817432

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxy-1-(m-tolylmethyl)piperidin-2-one (3S)-3-[[(3-fluorophenyl)methyla…

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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)	2.64	-1.42	-40.34	3	4	1	57	357.449	6	↓ MOL2 SDF SMILES Flexibase

11838335

Analogs

11838336
11840227
11840229
11873583
11873584

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-fluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxy-piperidin-2-one (3R)-1-[(4-fluorophenyl)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)	2.38	-0.93	-44.01	3	4	1	57	361.412	6	↓ MOL2 SDF SMILES Flexibase

11838336

Analogs

11840227
11840229
11873583
11873584
11878628

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-fluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxy-piperidin-2-one (3S)-1-[(4-fluorophenyl)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)	2.38	-1.31	-50.86	3	4	1	57	361.412	6	↓ MOL2 SDF SMILES Flexibase

11840227

Analogs

12031634
12031638
12578643
12578651
12587254

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(benzyl-methyl-amino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-piperidin-2-one (3S)-3-[(benzyl-methyl-amino)met…

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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)	2.57	1.08	-37.04	2	4	1	45	375.439	6	↓ MOL2 SDF SMILES Flexibase

11840229

Analogs

12031634
12031638
12578643
12578651
12587254

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(benzyl-methyl-amino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-piperidin-2-one (3R)-3-[(benzyl-methyl-amino)met…

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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)	2.57	0.69	-39.67	2	4	1	45	375.439	6	↓ MOL2 SDF SMILES Flexibase

11842179

Analogs

11842180

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxy-piperidin-2-one (3R)-3-[[(4-chlorophenyl)methyla…

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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)	2.92	-2.13	-48.82	3	4	1	57	377.867	6	↓ MOL2 SDF SMILES Flexibase

11842180

Analogs

11842179

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxy-piperidin-2-one (3S)-3-[[(4-chlorophenyl)methyla…

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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)	2.92	-2.19	-48.81	3	4	1	57	377.867	6	↓ MOL2 SDF SMILES Flexibase

11843181

Analogs

11843182

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(o-tolylmethylamino)methyl]piperidin-2-one (3R)-1-[(2-fluorophenyl)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)	2.59	-1.43	-36.5	3	4	1	57	357.449	6	↓ MOL2 SDF SMILES Flexibase

11843182

Analogs

11843181

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(o-tolylmethylamino)methyl]piperidin-2-one (3S)-1-[(2-fluorophenyl)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)	2.59	-1.86	-43.89	3	4	1	57	357.449	6	↓ MOL2 SDF SMILES Flexibase

11997173

Analogs

11997175
12745149
12745153
14974669
14974672

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2,3-difluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-3-hydroxy-piperidin-2-on (3R)-1-[(2,3-difluorophenyl)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)	2.47	-0.69	-52	3	4	1	57	379.402	6	↓ MOL2 SDF SMILES Flexibase

11997175

Analogs

12745149
12745153
14974669
14974672
11997173

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2,3-difluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-3-hydroxy-piperidin-2-on (3S)-1-[(2,3-difluorophenyl)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)	2.47	-0.76	-50.5	3	4	1	57	379.402	6	↓ MOL2 SDF SMILES Flexibase

11997389

Analogs

11997393
11997608
11997611
12005178
12005183

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(methyl-(p-tolylmethyl)amino)methyl]piperidin-2-one (3S)-1-[(4-fluorophenyl)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)	2.93	0.68	-34.33	2	4	1	45	371.476	6	↓ MOL2 SDF SMILES Flexibase

11997393

Analogs

11997608
11997611
11661754
11661755

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(methyl-(p-tolylmethyl)amino)methyl]piperidin-2-one (3R)-1-[(4-fluorophenyl)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)	2.93	0.86	-39.45	2	4	1	45	371.476	6	↓ MOL2 SDF SMILES Flexibase

12023487

Analogs

11661754
11661755

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methyl-methyl-amino]methyl]-3-hydroxy-piperidin- (3S)-1-[(4-fluorophenyl)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)	2.65	1.1	-39.3	2	4	1	45	375.439	6	↓ MOL2 SDF SMILES Flexibase

12023491

Analogs

11661754
11661755

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methyl-methyl-amino]methyl]-3-hydroxy-piperidin- (3R)-1-[(4-fluorophenyl)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)	2.65	1.28	-44.93	2	4	1	45	375.439	6	↓ MOL2 SDF SMILES Flexibase

67740514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]piperidin-2-one (3S)-3-hydroxy-1-[(4-isopropylph…

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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	8.62	-46.77	3	5	1	66	397.539	8	↓ MOL2 SDF SMILES Flexibase

67740515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]piperidin-2-one (3R)-3-hydroxy-1-[(4-isopropylph…

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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	8.64	-45.27	3	5	1	66	397.539	8	↓ MOL2 SDF SMILES Flexibase

67755465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-hydroxy-3-[[(1-methyl-1-phenyl-ethyl)amino]methyl]-1-(m-tolylmethyl)piperidin-2-one (3S)-3-hydroxy-3-[[(1-methyl-1-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)	3.50	9.19	-39.14	3	4	1	57	367.513	6	↓ MOL2 SDF SMILES Flexibase

67755470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-3-[[(1-methyl-1-phenyl-ethyl)amino]methyl]-1-(m-tolylmethyl)piperidin-2-one (3R)-3-hydroxy-3-[[(1-methyl-1-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)	3.50	9.2	-38.25	3	4	1	57	367.513	6	↓ MOL2 SDF SMILES Flexibase

67934559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(benzylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-piperidin-2-one (3S)-3-[(benzylamino)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)	1.89	7.29	-48.63	3	6	1	76	385.484	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	6.97	-11.83	2	6	0	71	384.476	8	↓ MOL2 SDF SMILES Flexibase

67934560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(benzylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-piperidin-2-one (3R)-3-[(benzylamino)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)	1.89	7.25	-50.5	3	6	1	76	385.484	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	6.04	-11.13	2	6	0	71	384.476	8	↓ MOL2 SDF SMILES Flexibase

67934701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(m-tolylmethylamino)methyl]piperidin-2-one (3R)-1-[(2,3-dimethoxyphenyl)met…

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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)	2.32	8.41	-44.99	3	6	1	76	399.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	7.92	-10.73	2	6	0	71	398.503	8	↓ MOL2 SDF SMILES Flexibase

67934702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(m-tolylmethylamino)methyl]piperidin-2-one (3S)-1-[(2,3-dimethoxyphenyl)met…

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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)	2.32	8.41	-41.88	3	6	1	76	399.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	7.16	-10.62	2	6	0	71	398.503	8	↓ MOL2 SDF SMILES Flexibase

67948125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[(1-methyl-1-phenyl-ethyl)amino]methyl]piperidin-2-one (3R)-3-hydroxy-1-[(3-methoxyphen…

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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)	3.11	7.81	-41.4	3	5	1	66	383.512	7	↓ MOL2 SDF SMILES Flexibase

67948126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[(1-methyl-1-phenyl-ethyl)amino]methyl]piperidin-2-one (3S)-3-hydroxy-1-[(3-methoxyphen…

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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)	3.11	7.84	-39.98	3	5	1	66	383.512	7	↓ MOL2 SDF SMILES Flexibase

67965867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(1-methyl-1-phenyl-ethyl)amino]methyl]piperidin-2- (3R)-1-[(2,3-difluorophenyl)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)	3.31	8.63	-43.52	3	4	1	57	389.466	6	↓ MOL2 SDF SMILES Flexibase

67965869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[[(1-methyl-1-phenyl-ethyl)amino]methyl]piperidin-2- (3S)-1-[(2,3-difluorophenyl)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)	3.31	8.63	-41.61	3	4	1	57	389.466	6	↓ MOL2 SDF SMILES Flexibase

67966265

Analogs

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Popular Name: (3S)-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-3-hydroxy-piperid (3S)-1-[(2-fluoro-5-methoxy-phen…

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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	6.78	-50.7	3	5	1	66	391.438	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.47	-10.57	2	5	0	62	390.43	7	↓ MOL2 SDF SMILES Flexibase

67966267

Analogs

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Popular Name: (3R)-1-[(2-fluoro-5-methoxy-phenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-3-hydroxy-piperid (3R)-1-[(2-fluoro-5-methoxy-phen…

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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	6.78	-48.86	3	5	1	66	391.438	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.57	-10.07	2	5	0	62	390.43	7	↓ MOL2 SDF SMILES Flexibase

67974505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one (3S)-3-[[(3-fluorophenyl)methyla…

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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)	3.73	9.39	-48.43	3	4	1	57	385.503	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	9.07	-9.49	2	4	0	53	384.495	7	↓ MOL2 SDF SMILES Flexibase

67974506

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Popular Name: (3R)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one (3R)-3-[[(3-fluorophenyl)methyla…

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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)	3.73	9.41	-46.03	3	4	1	57	385.503	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.19	-8.03	2	4	0	53	384.495	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 50289
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 = 50289 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=50289&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": "50289"        

    });
</script>

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