ZINC 12

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ZINC Item

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40334952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-1H-pyrrole-2-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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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)	-0.56	0.96	-17.53	3	7	0	105	301.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	-0.73	-59.26	3	7	1	104	302.376	5	↓ MOL2 SDF SMILES Flexibase

40334953

Analogs

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Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-1H-pyrrole-2-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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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)	-0.56	0.38	-22.9	3	7	0	105	301.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	-0.76	-60.38	3	7	1	104	302.376	5	↓ MOL2 SDF SMILES Flexibase

40334956

Analogs

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Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-1-methyl-pyrrole-2-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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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)	-0.49	0.46	-22.33	2	7	0	95	315.395	5	↓ MOL2 SDF SMILES Flexibase

40334957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-1-methyl-pyrrole-2-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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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)	-0.49	0.49	-21.41	2	7	0	95	315.395	5	↓ MOL2 SDF SMILES Flexibase

36869320

Analogs

44884209
44884212

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-1-isopropyl-N-methyl-pyrrole-2-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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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)	0.27	1.86	-17.29	2	6	0	85	299.396	3	↓ MOL2 SDF SMILES Flexibase

36869321

Analogs

44884209
44884212

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-1-isopropyl-N-methyl-pyrrole-2-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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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)	0.27	1.87	-16.32	2	6	0	85	299.396	3	↓ MOL2 SDF SMILES Flexibase

36869322

Analogs

44884218

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Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1H-pyrrole-2-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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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)	-0.54	-0.62	-19.99	3	6	0	96	257.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.98	-1.89	-61.75	3	6	1	94	258.323	2	↓ MOL2 SDF SMILES Flexibase

36869323

Analogs

44884218

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1H-pyrrole-2-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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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)	-0.54	-0.61	-18.87	3	6	0	96	257.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.98	-1.88	-60.94	3	6	1	94	258.323	2	↓ MOL2 SDF SMILES Flexibase

36869324

Analogs

44884220
44884224

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-N-methyl-pyrrole-2-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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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)	-0.10	1.29	-17.24	2	6	0	85	285.369	3	↓ MOL2 SDF SMILES Flexibase

36869325

Analogs

44884220
44884224

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-N-methyl-pyrrole-2-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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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)	-0.10	1.31	-16.03	2	6	0	85	285.369	3	↓ MOL2 SDF SMILES Flexibase

36869328

Analogs

40314924
40314926
44884233
44884236

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N,1-dimethyl-pyrrole-2-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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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)	-0.47	0.42	-17.71	2	6	0	85	271.342	2	↓ MOL2 SDF SMILES Flexibase

36869329

Analogs

40314924
40314926
44884233
44884236

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N,1-dimethyl-pyrrole-2-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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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)	-0.47	0.43	-16.73	2	6	0	85	271.342	2	↓ MOL2 SDF SMILES Flexibase

36869330

Analogs

44884227
44884230
44884239
44884242

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-propyl-pyrrole-2-carboxamide 4-amino-N-[(3R)-1,1-dioxothiolan…

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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)	0.41	2.05	-16.93	2	6	0	85	299.396	4	↓ MOL2 SDF SMILES Flexibase

36869331

Analogs

44884239
44884242

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-propyl-pyrrole-2-carboxamide 4-amino-N-[(3S)-1,1-dioxothiolan…

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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)	0.41	2.06	-15.92	2	6	0	85	299.396	4	↓ MOL2 SDF SMILES Flexibase

54815800

Analogs

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Popular Name: 4-acetyl-N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide 4-acetyl-N-butyl-N-[(3R)-1,1-dio…

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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)	1.91	6.09	-20.54	1	6	0	87	354.472	6	↓ MOL2 SDF SMILES Flexibase

54815803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-acetyl-N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide 4-acetyl-N-butyl-N-[(3S)-1,1-dio…

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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)	1.91	6.1	-23.37	1	6	0	87	354.472	6	↓ MOL2 SDF SMILES Flexibase

69192955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-N-propyl-pyrrole-2-carboxamide 4-bromo-N-[(3R)-1,1-dioxothiolan…

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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)	1.73	4.77	-14.77	0	5	0	59	363.277	4	↓ MOL2 SDF SMILES Flexibase

69192958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-N-propyl-pyrrole-2-carboxamide 4-bromo-N-[(3S)-1,1-dioxothiolan…

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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)	1.73	4.86	-16.71	0	5	0	59	363.277	4	↓ MOL2 SDF SMILES Flexibase

49318046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide N-allyl-4-chloro-N-[(3R)-1,1-dio…

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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)	1.30	4.19	-14.63	1	5	0	70	302.783	4	↓ MOL2 SDF SMILES Flexibase

49318048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide N-allyl-4-chloro-N-[(3S)-1,1-dio…

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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)	1.30	3.96	-20.64	1	5	0	70	302.783	4	↓ MOL2 SDF SMILES Flexibase

41903435

Analogs

41903437

Draw Identity 99% 90% 80% 70%

Popular Name: 4-acetyl-1-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrrole-2-carboxamide 4-acetyl-1-methyl-N-[(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)	0.14	2.09	-19.79	1	6	0	85	298.364	3	↓ MOL2 SDF SMILES Flexibase

41903437

Analogs

41903435

Draw Identity 99% 90% 80% 70%

Popular Name: 4-acetyl-1-methyl-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrrole-2-carboxamide 4-acetyl-1-methyl-N-[(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)	0.14	2.04	-19.15	1	6	0	85	298.364	3	↓ MOL2 SDF SMILES Flexibase

41903442

Analogs

41903444

Draw Identity 99% 90% 80% 70%

Popular Name: 1,5-dimethyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrrole-2-carboxamide 1,5-dimethyl-N-[(3R)-3-methyl-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.54	2.11	-14.72	1	5	0	68	270.354	2	↓ MOL2 SDF SMILES Flexibase

41903444

Analogs

41903442

Draw Identity 99% 90% 80% 70%

Popular Name: 1,5-dimethyl-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]pyrrole-2-carboxamide 1,5-dimethyl-N-[(3S)-3-methyl-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.54	2.06	-14.32	1	5	0	68	270.354	2	↓ MOL2 SDF SMILES Flexibase

41903633

Analogs

41903634

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-1H-pyrrole-2-carboxamide 4-chloro-N-[(3S)-3-methyl-1,1-di…

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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)	0.86	0.48	-17.12	2	5	0	79	276.745	2	↓ MOL2 SDF SMILES Flexibase

41903634

Analogs

41903633

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-1H-pyrrole-2-carboxamide 4-chloro-N-[(3R)-3-methyl-1,1-di…

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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)	0.86	0.51	-16.93	2	5	0	79	276.745	2	↓ MOL2 SDF SMILES Flexibase

42009436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide N-butyl-4-chloro-N-[(3R)-1,1-dio…

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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)	2.09	5.18	-14.52	1	5	0	70	318.826	5	↓ MOL2 SDF SMILES Flexibase

42009439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide N-butyl-4-chloro-N-[(3S)-1,1-dio…

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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)	2.09	4.86	-20.19	1	5	0	70	318.826	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16818
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 = 16818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16818&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": "16818"        

    });
</script>

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations