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ZINC Item

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61703939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]-[(3S)-1-methylsulfonyl-3-piperidyl]methanone [(3S)-3-hydroxypyrrolidin-1-yl]-…

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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)	-0.67	-0.89	-18.6	1	6	0	78	276.358	2	↓ MOL2 SDF SMILES Flexibase

61703940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]-[(3R)-1-methylsulfonyl-3-piperidyl]methanone [(3S)-3-hydroxypyrrolidin-1-yl]-…

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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)	-0.67	-0.85	-13.83	1	6	0	78	276.358	2	↓ MOL2 SDF SMILES Flexibase

36136251

Analogs

37806228
37806229
37806230
37806231
44806982

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-[(3R)-piperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-[(3R)-piperi…

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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)	-0.83	3.68	-48.6	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase

36136253

Analogs

37806228
37806229
37806230
37806231

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-1-[(3R)-piperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-[(3R)-piperi…

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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)	-0.83	4.59	-47.18	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase

36136255

Analogs

37806228
37806229
37806230
37806231
44806969

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-[(3S)-piperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-[(3S)-piperi…

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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)	-0.83	3.73	-46.21	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase

36136257

Analogs

37806228
37806229
37806230
37806231
44806969

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-1-[(3S)-piperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-[(3S)-piperi…

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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)	-0.83	3.55	-40.42	2	5	1	57	254.354	2	↓ MOL2 SDF SMILES Flexibase

36974066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S)-1-(dimethylcarbamoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(3S)-1-(dimethylcarbamoy…

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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)	-1.85	6.09	-63.45	0	7	-1	84	296.347	2	↓ MOL2 SDF SMILES Flexibase

36974068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R)-1-(dimethylcarbamoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(3R)-1-(dimethylcarbamoy…

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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)	-1.85	5.99	-57.19	0	7	-1	84	296.347	2	↓ MOL2 SDF SMILES Flexibase

36974070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3S)-1-(dimethylcarbamoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic (2S)-1-[(3S)-1-(dimethylcarbamoy…

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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)	-1.85	6.03	-63.34	0	7	-1	84	296.347	2	↓ MOL2 SDF SMILES Flexibase

36974072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3R)-1-(dimethylcarbamoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic (2S)-1-[(3R)-1-(dimethylcarbamoy…

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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)	-1.85	6.43	-58.85	0	7	-1	84	296.347	2	↓ MOL2 SDF SMILES Flexibase

36974360

Analogs

49474720
49474721
49475063
49475065
49752471

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S)-1-carbamoylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(3S)-1-carbamoylpiperidi…

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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)	-2.08	3.21	-63.83	2	7	-1	107	268.293	2	↓ MOL2 SDF SMILES Flexibase

36974362

Analogs

49474720
49474721
49475063
49475065
49752471

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R)-1-carbamoylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic (2R)-1-[(3R)-1-carbamoylpiperidi…

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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)	-2.08	3.03	-63.95	2	7	-1	107	268.293	2	↓ MOL2 SDF SMILES Flexibase

36974364

Analogs

49474720
49474721
49475063
49475065
49752471

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3S)-1-carbamoylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic (2S)-1-[(3S)-1-carbamoylpiperidi…

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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)	-2.08	3.15	-63.86	2	7	-1	107	268.293	2	↓ MOL2 SDF SMILES Flexibase

36974366

Analogs

49474720
49474721
49475063
49475065
49752471

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3R)-1-carbamoylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic (2S)-1-[(3R)-1-carbamoylpiperidi…

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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)	-2.08	3.12	-62.01	2	7	-1	107	268.293	2	↓ MOL2 SDF SMILES Flexibase

54848052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-(pyrrolidine-1-carbonyl)-1-piperidyl]propan-1-one 1-[(3S)-3-(pyrrolidine-1-carbony…

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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)	1.07	5.7	-11.81	0	4	0	41	238.331	2	↓ MOL2 SDF SMILES Flexibase

54848054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-(pyrrolidine-1-carbonyl)-1-piperidyl]propan-1-one 1-[(3R)-3-(pyrrolidine-1-carbony…

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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)	1.07	5.7	-11.45	0	4	0	41	238.331	2	↓ MOL2 SDF SMILES Flexibase

62851621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-ethyl-3-piperidyl]-pyrrolidin-1-yl-methanone [(3S)-3-ethyl-3-piperidyl]-pyrro…

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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)	0.85	4.22	-42.92	2	3	1	37	211.329	2	↓ MOL2 SDF SMILES Flexibase

62851622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-ethyl-3-piperidyl]-pyrrolidin-1-yl-methanone [(3R)-3-ethyl-3-piperidyl]-pyrro…

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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)	0.85	4.21	-42.78	2	3	1	37	211.329	2	↓ MOL2 SDF SMILES Flexibase

62851623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-methyl-3-piperidyl]-pyrrolidin-1-yl-methanone [(3S)-3-methyl-3-piperidyl]-pyrr…

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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)	0.52	3.75	-42.19	2	3	1	37	197.302	1	↓ MOL2 SDF SMILES Flexibase

62851624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-methyl-3-piperidyl]-pyrrolidin-1-yl-methanone [(3R)-3-methyl-3-piperidyl]-pyrr…

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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)	0.52	3.77	-41.38	2	3	1	37	197.302	1	↓ MOL2 SDF SMILES Flexibase

62851625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-propyl-3-piperidyl]-pyrrolidin-1-yl-methanone [(3S)-3-propyl-3-piperidyl]-pyrr…

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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)	1.41	4.98	-43.06	2	3	1	37	225.356	3	↓ MOL2 SDF SMILES Flexibase

62851626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-propyl-3-piperidyl]-pyrrolidin-1-yl-methanone [(3R)-3-propyl-3-piperidyl]-pyrr…

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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)	1.41	4.98	-42.94	2	3	1	37	225.356	3	↓ MOL2 SDF SMILES Flexibase

62853076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S)-3-ethylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-1-[(3S)-3-ethylpiperidine-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)	0.13	2.04	-52.15	4	5	1	80	254.354	3	↓ MOL2 SDF SMILES Flexibase

62853077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R)-3-ethylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-1-[(3R)-3-ethylpiperidine-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)	0.13	2.08	-43.21	4	5	1	80	254.354	3	↓ MOL2 SDF SMILES Flexibase

62853078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3S)-3-ethylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-1-[(3S)-3-ethylpiperidine-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)	0.13	1.96	-38.97	4	5	1	80	254.354	3	↓ MOL2 SDF SMILES Flexibase

62853079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3R)-3-ethylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-1-[(3R)-3-ethylpiperidine-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)	0.13	1.87	-53.44	4	5	1	80	254.354	3	↓ MOL2 SDF SMILES Flexibase

62853080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S)-3-methylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-1-[(3S)-3-methylpiperidine-…

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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)	-0.20	1.15	-50.75	4	5	1	80	240.327	2	↓ MOL2 SDF SMILES Flexibase

62853081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R)-3-methylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-1-[(3R)-3-methylpiperidine-…

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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)	-0.20	1.22	-41.13	4	5	1	80	240.327	2	↓ MOL2 SDF SMILES Flexibase

62853082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3S)-3-methylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-1-[(3S)-3-methylpiperidine-…

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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)	-0.20	1.72	-39.85	4	5	1	80	240.327	2	↓ MOL2 SDF SMILES Flexibase

62853083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3R)-3-methylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-1-[(3R)-3-methylpiperidine-…

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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)	-0.20	1.71	-54.42	4	5	1	80	240.327	2	↓ MOL2 SDF SMILES Flexibase

62853084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3S)-3-propylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-1-[(3S)-3-propylpiperidine-…

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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)	0.69	2.8	-52.35	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

62853085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3R)-3-propylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-1-[(3R)-3-propylpiperidine-…

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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)	0.69	2.84	-43.36	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

62853086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3S)-3-propylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-1-[(3S)-3-propylpiperidine-…

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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)	0.69	2.72	-39.05	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

62853087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3R)-3-propylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-1-[(3R)-3-propylpiperidine-…

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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)	0.69	2.62	-53.43	4	5	1	80	268.381	4	↓ MOL2 SDF SMILES Flexibase

62854184

Analogs

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Popular Name: (2R)-1-[(3S)-3-ethylpiperidine-3-carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(3S)-3-ethylpiperidine-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)	-0.25	5.22	-53.42	2	5	1	57	282.408	3	↓ MOL2 SDF SMILES Flexibase

62854185

Analogs

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Popular Name: (2R)-1-[(3R)-3-ethylpiperidine-3-carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-[(3R)-3-ethylpiperidine-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)	-0.25	5.27	-43.47	2	5	1	57	282.408	3	↓ MOL2 SDF SMILES Flexibase

62854186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3S)-3-ethylpiperidine-3-carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(3S)-3-ethylpiperidine-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)	-0.25	5.11	-39.07	2	5	1	57	282.408	3	↓ MOL2 SDF SMILES Flexibase

62854187

Analogs

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Popular Name: (2S)-1-[(3R)-3-ethylpiperidine-3-carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-[(3R)-3-ethylpiperidine-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)	-0.25	5.02	-54.68	2	5	1	57	282.408	3	↓ MOL2 SDF SMILES Flexibase

62854188

Analogs

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Popular Name: (2R)-N,N-dimethyl-1-[(3S)-3-methylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-[(3S)-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)	-0.59	4.36	-51.88	2	5	1	57	268.381	2	↓ MOL2 SDF SMILES Flexibase

62854189

Analogs

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Popular Name: (2R)-N,N-dimethyl-1-[(3R)-3-methylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-[(3R)-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)	-0.59	4.43	-41.14	2	5	1	57	268.381	2	↓ MOL2 SDF SMILES Flexibase

62854190

Analogs

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Popular Name: (2S)-N,N-dimethyl-1-[(3S)-3-methylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-[(3S)-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)	-0.59	4.86	-40.06	2	5	1	57	268.381	2	↓ MOL2 SDF SMILES Flexibase

62854191

Analogs

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Popular Name: (2S)-N,N-dimethyl-1-[(3R)-3-methylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-[(3R)-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)	-0.59	4.85	-55.94	2	5	1	57	268.381	2	↓ MOL2 SDF SMILES Flexibase

62854192

Analogs

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Popular Name: (2R)-N,N-dimethyl-1-[(3S)-3-propylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-[(3S)-3-prop…

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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)	0.31	5.99	-53.64	2	5	1	57	296.435	4	↓ MOL2 SDF SMILES Flexibase

62854193

Analogs

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Popular Name: (2R)-N,N-dimethyl-1-[(3R)-3-propylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-N,N-dimethyl-1-[(3R)-3-prop…

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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)	0.31	6.03	-43.55	2	5	1	57	296.435	4	↓ MOL2 SDF SMILES Flexibase

62854194

Analogs

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Popular Name: (2S)-N,N-dimethyl-1-[(3S)-3-propylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-[(3S)-3-prop…

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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)	0.31	5.87	-39.15	2	5	1	57	296.435	4	↓ MOL2 SDF SMILES Flexibase

62854195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-[(3R)-3-propylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-N,N-dimethyl-1-[(3R)-3-prop…

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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)	0.31	5.77	-54.71	2	5	1	57	296.435	4	↓ MOL2 SDF SMILES Flexibase

62856628

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)	0.70	5.63	-50.99	2	5	1	63	269.365	4	↓ MOL2 SDF SMILES Flexibase

62856629

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)	0.70	5.69	-43.75	2	5	1	63	269.365	4	↓ MOL2 SDF SMILES Flexibase

62856630

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)	0.70	5.5	-42.3	2	5	1	63	269.365	4	↓ MOL2 SDF SMILES Flexibase

62856631

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)	0.70	5.4	-49.72	2	5	1	63	269.365	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 8773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8773&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": "8773"        

    });
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