ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

61703971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one 3-(3,5-dimethylpyrazol-1-yl)-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)	-0.06	2.36	-11.95	1	5	0	58	237.303	3	↓ MOL2 SDF SMILES Flexibase

61703972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one 3-(3,5-dimethylpyrazol-1-yl)-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)	-0.06	2.34	-13	1	5	0	58	237.303	3	↓ MOL2 SDF SMILES Flexibase

50245680

Analogs

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Popular Name: 1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-pyrazol-1-yl-propan-1-one 1-[(3R)-3-(aminomethyl)pyrrolidi…

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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	2.63	-54.69	3	5	1	66	223.3	4	↓ MOL2 SDF SMILES Flexibase

50245681

Analogs

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Popular Name: 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-pyrazol-1-yl-propan-1-one 1-[(3S)-3-(aminomethyl)pyrrolidi…

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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	2.63	-54.93	3	5	1	66	223.3	4	↓ MOL2 SDF SMILES Flexibase

36976063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-[3-(3,5-dimethylpyrazo…

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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)	-2.28	3.19	-59.15	1	7	-1	98	280.304	4	↓ MOL2 SDF SMILES Flexibase

36976065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-[3-(3,5-dimethylpyrazo…

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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)	-2.28	3.19	-60.43	1	7	-1	98	280.304	4	↓ MOL2 SDF SMILES Flexibase

36976067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-[3-(3,5-dimethylpyrazo…

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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)	-2.28	3.29	-63	1	7	-1	98	280.304	4	↓ MOL2 SDF SMILES Flexibase

36976069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-[3-(3,5-dimethylpyrazo…

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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)	-2.28	3.29	-62.75	1	7	-1	98	280.304	4	↓ MOL2 SDF SMILES Flexibase

2787904

Analogs

2788422
2788423
2752031
2752030

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-1-pyrrolidino-propan-1-one (2R)-2-methyl-3-(5-methyl-3-nitr…

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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)	1.19	1.25	-13.9	0	7	0	83	266.301	4	↓ MOL2 SDF SMILES Flexibase

2787905

Analogs

2788422
2788423
2752031
2752030

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-1-pyrrolidino-propan-1-one (2S)-2-methyl-3-(5-methyl-3-nitr…

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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)	1.19	0.98	-11.83	0	7	0	83	266.301	4	↓ MOL2 SDF SMILES Flexibase

62913039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(3-pyrazol-1-ylp…

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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)	0.00	5.6	-50.74	0	6	-1	78	250.278	4	↓ MOL2 SDF SMILES Flexibase

62913040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(3-pyrazol-1-ylp…

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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)	0.00	5.66	-55.04	0	6	-1	78	250.278	4	↓ MOL2 SDF SMILES Flexibase

62913981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(3,5-dimethylpyrazol-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)	0.44	6.66	-53.12	0	6	-1	78	278.332	4	↓ MOL2 SDF SMILES Flexibase

62913982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(3,5-dimethylpyrazol-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)	0.44	6.73	-53.8	0	6	-1	78	278.332	4	↓ MOL2 SDF SMILES Flexibase

62914600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(3-pyrazol-1-ylpr…

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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)	0.34	6.24	-46.5	0	6	-1	78	264.305	5	↓ MOL2 SDF SMILES Flexibase

62914601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(3-pyrazol-1-ylpr…

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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)	0.34	6.17	-54.26	0	6	-1	78	264.305	5	↓ MOL2 SDF SMILES Flexibase

62915981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[3-(3,5-dimethylpyrazol-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)	0.78	7.31	-48.97	0	6	-1	78	292.359	5	↓ MOL2 SDF SMILES Flexibase

62915984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[3-(3,5-dimethylpyrazol-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)	0.78	7.22	-53.02	0	6	-1	78	292.359	5	↓ MOL2 SDF SMILES Flexibase

62920877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic (3S)-3-propyl-1-(3-pyrazol-1-ylp…

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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)	0.90	7.02	-46.8	0	6	-1	78	278.332	6	↓ MOL2 SDF SMILES Flexibase

62920880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxylic (3R)-3-propyl-1-(3-pyrazol-1-ylp…

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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)	0.90	6.91	-54.57	0	6	-1	78	278.332	6	↓ MOL2 SDF SMILES Flexibase

67973568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-amino-N-ethyl-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide (2S,4S)-4-amino-N-ethyl-1-[3-(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)	-1.31	1.68	-66.85	4	7	1	95	294.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.31	1.4	-16.58	3	7	0	93	293.371	5	↓ MOL2 SDF SMILES Flexibase

42144610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(3-pyrazol-1-ylpropano…

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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)	-0.08	5.96	-53.08	0	6	-1	78	250.278	5	↓ MOL2 SDF SMILES Flexibase

42144611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(3-pyrazol-1-ylpropano…

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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)	-0.08	5.92	-53.47	0	6	-1	78	250.278	5	↓ MOL2 SDF SMILES Flexibase

42145189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[3-(3,5-dimethylpyrazo…

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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)	0.36	7.02	-54.59	0	6	-1	78	278.332	5	↓ MOL2 SDF SMILES Flexibase

42145190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[3-(3,5-dimethylpyrazo…

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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)	0.36	6.98	-55.21	0	6	-1	78	278.332	5	↓ MOL2 SDF SMILES Flexibase

42433274

Analogs

42433275

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one 3-(3,5-dimethylpyrazol-1-yl)-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)	0.21	3.23	-10.16	1	5	0	58	251.33	4	↓ MOL2 SDF SMILES Flexibase

42433275

Analogs

42433274

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one 3-(3,5-dimethylpyrazol-1-yl)-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)	0.21	3.23	-10.74	1	5	0	58	251.33	4	↓ MOL2 SDF SMILES Flexibase

42433361

Analogs

42433362

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyrazol-1-yl-propan-1-one 1-[(2R)-2-(hydroxymethyl)pyrroli…

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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)	-0.23	2.17	-9.05	1	5	0	58	223.276	4	↓ MOL2 SDF SMILES Flexibase

42433362

Analogs

42433361

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyrazol-1-yl-propan-1-one 1-[(2S)-2-(hydroxymethyl)pyrroli…

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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)	-0.23	2.17	-9.33	1	5	0	58	223.276	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8920
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 = 8920 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8920&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": "8920"        

    });
</script>

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