ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50906785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-propylpiperidine-1-carbonyl)thiazolidine-4-carboxylic (4R)-3-(4-propylpiperidine-1-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)	0.78	8.23	-38.97	0	5	-1	64	285.389	3	↓ MOL2 SDF SMILES Flexibase

50906808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-propylpiperidine-1-carbonyl)thiazolidine-4-carboxylic (4S)-3-(4-propylpiperidine-1-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)	0.78	7.03	-41.44	0	5	-1	64	285.389	3	↓ MOL2 SDF SMILES Flexibase

62960214

Analogs

42447514
42447516

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-ethyl-4-methyl-piperidine-1-carbonyl)thiazolidine-4-carboxylic (4R)-3-(4-ethyl-4-methyl-piperid…

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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)	0.28	7.58	-38.99	0	5	-1	64	285.389	2	↓ MOL2 SDF SMILES Flexibase

62960222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-ethyl-4-methyl-piperidine-1-carbonyl)thiazolidine-4-carboxylic (4S)-3-(4-ethyl-4-methyl-piperid…

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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)	0.28	6.4	-41.4	0	5	-1	64	285.389	2	↓ MOL2 SDF SMILES Flexibase

62960328

Analogs

42447514
42447516

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4,4-diethylpiperidine-1-carbonyl)thiazolidine-4-carboxylic (4R)-3-(4,4-diethylpiperidine-1-…

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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)	0.62	7.6	-38.75	0	5	-1	64	299.416	3	↓ MOL2 SDF SMILES Flexibase

62960335

Analogs

42447514
42447516

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4,4-diethylpiperidine-1-carbonyl)thiazolidine-4-carboxylic (4S)-3-(4,4-diethylpiperidine-1-…

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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)	0.62	6.88	-41.85	0	5	-1	64	299.416	3	↓ MOL2 SDF SMILES Flexibase

40547499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3S)-3-carbamoylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(3S)-3-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)	-2.11	1.66	-43.31	2	7	-1	107	286.333	2	↓ MOL2 SDF SMILES Flexibase

40547500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3R)-3-carbamoylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(3R)-3-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)	-2.11	1.87	-41.93	2	7	-1	107	286.333	2	↓ MOL2 SDF SMILES Flexibase

40547501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(3S)-3-carbamoylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(3S)-3-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)	-2.11	2.86	-41.53	2	7	-1	107	286.333	2	↓ MOL2 SDF SMILES Flexibase

40547502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(3R)-3-carbamoylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(3R)-3-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)	-2.11	2.87	-41.28	2	7	-1	107	286.333	2	↓ MOL2 SDF SMILES Flexibase

40549940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-hydroxypiperidine-1-carbonyl)thiazolidine-4-carboxylic (4S)-3-(4-hydroxypiperidine-1-ca…

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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	1.69	-40.17	1	6	-1	84	259.307	1	↓ MOL2 SDF SMILES Flexibase

40549941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-hydroxypiperidine-1-carbonyl)thiazolidine-4-carboxylic (4R)-3-(4-hydroxypiperidine-1-ca…

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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	2.88	-38.86	1	6	-1	84	259.307	1	↓ MOL2 SDF SMILES Flexibase

40551845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(2S,6S)-2,6-dimethylpipe…

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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)	-0.04	6.56	-55.11	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40551846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(2R,6R)-2,6-dimethylpipe…

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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)	-0.04	6.67	-56.14	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40552115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(2S,6R)-2,6-dimethylpipe…

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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)	-0.04	6.54	-57.1	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40552117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(2S,6S)-2,6-dimethylpipe…

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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)	-0.04	6.78	-55.7	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40552119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(2R,6R)-2,6-dimethylpipe…

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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)	-0.04	6.55	-54.14	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40552345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(3S,5R)-3,5-dimethylpipe…

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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)	0.01	6.2	-41.4	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40552346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(3S,5S)-3,5-dimethylpipe…

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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)	0.01	6.34	-42.07	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40552347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(3R,5R)-3,5-dimethylpipe…

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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)	0.01	6.44	-41.35	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40552569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(3S,5R)-3,5-dimethylpipe…

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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)	0.01	7.4	-39.53	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40552570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(3S,5S)-3,5-dimethylpipe…

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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)	0.01	7.64	-39.37	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

40552571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(3R,5R)-3,5-dimethylpipe…

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)	0.01	7.64	-39.5	0	5	-1	64	271.362	1	↓ MOL2 SDF SMILES Flexibase

42429984

Analogs

42430059
40582293
40582295

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-aminopiperidine-1-carbonyl)thiazolidine-4-carboxylic (4R)-3-(4-aminopiperidine-1-carb…

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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)	-2.35	3.45	-60.01	3	6	0	91	259.331	1	↓ MOL2 SDF SMILES Flexibase

42430059

Analogs

42429984
40582293
40582295

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-aminopiperidine-1-carbonyl)thiazolidine-4-carboxylic (4S)-3-(4-aminopiperidine-1-carb…

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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)	-2.35	2.25	-64.59	3	6	0	91	259.331	1	↓ MOL2 SDF SMILES Flexibase

42430308

Analogs

42430309
42430382
42430383

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(3S)-3-aminopiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(3S)-3-aminopiperidine-1…

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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)	-2.35	3.45	-49.76	3	6	0	91	259.331	1	↓ MOL2 SDF SMILES Flexibase

42430309

Analogs

42430382
42430383
42430308

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(3R)-3-aminopiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(3R)-3-aminopiperidine-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)	-2.35	3.46	-56.13	3	6	0	91	259.331	1	↓ MOL2 SDF SMILES Flexibase

42430382

Analogs

42430383
42430308
42430309

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3S)-3-aminopiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(3S)-3-aminopiperidine-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)	-2.35	2.25	-62.33	3	6	0	91	259.331	1	↓ MOL2 SDF SMILES Flexibase

42430383

Analogs

42430308
42430309
42430382

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3R)-3-aminopiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(3R)-3-aminopiperidine-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)	-2.35	2.26	-50.18	3	6	0	91	259.331	1	↓ MOL2 SDF SMILES Flexibase

42432583

Analogs

42432584
42432591
42432592

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(2S)-2-(hydroxymethyl)pi…

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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)	-1.35	3.92	-53.26	1	6	-1	84	273.334	2	↓ MOL2 SDF SMILES Flexibase

42432584

Analogs

42432591
42432592
42432583

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(2R)-2-(hydroxymethyl)pi…

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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)	-1.35	4.41	-56.23	1	6	-1	84	273.334	2	↓ MOL2 SDF SMILES Flexibase

42432591

Analogs

42432592
42432583
42432584

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(2S)-2-(hydroxymethyl)pi…

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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)	-1.35	4.24	-56.79	1	6	-1	84	273.334	2	↓ MOL2 SDF SMILES Flexibase

42432592

Analogs

42432583
42432584
42432591

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(2R)-2-(hydroxymethyl)pi…

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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)	-1.35	3.83	-53.35	1	6	-1	84	273.334	2	↓ MOL2 SDF SMILES Flexibase

42439457

Analogs

42439459
42439461
42439463
42439747
42439749

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(2R,5S)-5-carbamoyl-2-methyl-piperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(2R,5S)-5-carbamoyl-2-me…

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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	2	-40.9	2	7	-1	107	300.36	2	↓ MOL2 SDF SMILES Flexibase

42439459

Analogs

42439461
42439463
42439747
42439749
42439751

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(2S,5S)-5-carbamoyl-2-methyl-piperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(2S,5S)-5-carbamoyl-2-me…

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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	2.64	-54.77	2	7	-1	107	300.36	2	↓ MOL2 SDF SMILES Flexibase

42439461

Analogs

42439463
42439747
42439749
42439751
42439753

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(2R,5R)-5-carbamoyl-2-methyl-piperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(2R,5R)-5-carbamoyl-2-me…

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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	2.84	-53.46	2	7	-1	107	300.36	2	↓ MOL2 SDF SMILES Flexibase

42439463

Analogs

42439747
42439749
42439751
42439753
42439457

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(2S,5R)-5-carbamoyl-2-methyl-piperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(2S,5R)-5-carbamoyl-2-me…

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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)	-1.78	2.89	-64.09	2	7	-1	107	300.36	2	↓ MOL2 SDF SMILES Flexibase

42439747

Analogs

42439749
42439751
42439753
42439457
42439459

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(2R,5S)-5-carbamoyl-2-methyl-piperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(2R,5S)-5-carbamoyl-2-me…

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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)	-1.78	3.2	-40.48	2	7	-1	107	300.36	2	↓ MOL2 SDF SMILES Flexibase

42439749

Analogs

42439751
42439753
42439457
42439459
42439461

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(2S,5S)-5-carbamoyl-2-methyl-piperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(2S,5S)-5-carbamoyl-2-me…

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)	-1.78	2.99	-53.54	2	7	-1	107	300.36	2	↓ MOL2 SDF SMILES Flexibase

42439751

Analogs

42439753
42439457
42439459
42439461
42439463

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(2R,5R)-5-carbamoyl-2-methyl-piperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(2R,5R)-5-carbamoyl-2-me…

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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)	-1.78	2.65	-54.05	2	7	-1	107	300.36	2	↓ MOL2 SDF SMILES Flexibase

42439753

Analogs

42439457
42439459
42439461
42439463
42439747

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(2S,5R)-5-carbamoyl-2-methyl-piperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(2S,5R)-5-carbamoyl-2-me…

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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)	-1.78	3.05	-59.72	2	7	-1	107	300.36	2	↓ MOL2 SDF SMILES Flexibase

42439801

Analogs

42439803

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[4-(2-amino-2-oxo-ethyl)piperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[4-(2-amino-2-oxo-ethyl)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)	-1.65	2.4	-48.65	2	7	-1	107	300.36	3	↓ MOL2 SDF SMILES Flexibase

42439803

Analogs

42439801

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[4-(2-amino-2-oxo-ethyl)piperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[4-(2-amino-2-oxo-ethyl)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)	-1.65	3.59	-50.08	2	7	-1	107	300.36	3	↓ MOL2 SDF SMILES Flexibase

42447514

Analogs

42447516
61823839
61823854
62960214
62960328

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-ethylpiperidine-1-carbonyl)thiazolidine-4-carboxylic (4S)-3-(4-ethylpiperidine-1-carb…

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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)	0.22	6.27	-41.42	0	5	-1	64	271.362	2	↓ MOL2 SDF SMILES Flexibase

42447516

Analogs

61823839
61823854
62960214
62960328
62960335

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-ethylpiperidine-1-carbonyl)thiazolidine-4-carboxylic (4R)-3-(4-ethylpiperidine-1-carb…

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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)	0.22	7.48	-39.12	0	5	-1	64	271.362	2	↓ MOL2 SDF SMILES Flexibase

42471757

Analogs

20256652
20256654
6589343

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3S)-3-hydroxypiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(3S)-3-hydroxypiperidine…

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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	1.66	-41.22	1	6	-1	84	259.307	1	↓ MOL2 SDF SMILES Flexibase

42471760

Analogs

20256652
20256654
6589343

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-[(3R)-3-hydroxypiperidine-1-carbonyl]thiazolidine-4-carboxylic (4S)-3-[(3R)-3-hydroxypiperidine…

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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	1.68	-41.59	1	6	-1	84	259.307	1	↓ MOL2 SDF SMILES Flexibase

42471763

Analogs

20256652
20256654
6589343

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(3S)-3-hydroxypiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(3S)-3-hydroxypiperidine…

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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)	-1.85	2.85	-40.01	1	6	-1	84	259.307	1	↓ MOL2 SDF SMILES Flexibase

42471766

Analogs

20256652
20256654
6589343

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-[(3R)-3-hydroxypiperidine-1-carbonyl]thiazolidine-4-carboxylic (4R)-3-[(3R)-3-hydroxypiperidine…

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)	-1.85	2.87	-39.37	1	6	-1	84	259.307	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16937
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 = 16937 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16937&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": "16937"        

    });
</script>

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