ZINC 12

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)	1.13	4.72	-116.65	4	4	2	58	225.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.33	-36.06	3	4	1	56	224.328	4	↓ MOL2 SDF SMILES Flexibase

22763007

Analogs

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Popular Name: 2-[(2R)-2-(3-isopropylisoxazol-5-yl)pyrrolidin-1-yl]ethanamine 2-[(2R)-2-(3-isopropylisoxazol-5…

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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)	1.13	4.6	-120.31	4	4	2	58	225.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.22	-35.33	3	4	1	56	224.328	4	↓ MOL2 SDF SMILES Flexibase

22763132

Analogs

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Popular Name: 2-[(2S)-2-(3-ethylisoxazol-5-yl)pyrrolidin-1-yl]ethanamine 2-[(2S)-2-(3-ethylisoxazol-5-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)	0.65	4.17	-116.15	4	4	2	58	211.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	3.79	-36.01	3	4	1	56	210.301	4	↓ MOL2 SDF SMILES Flexibase

22763136

Analogs

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Popular Name: 2-[(2R)-2-(3-ethylisoxazol-5-yl)pyrrolidin-1-yl]ethanamine 2-[(2R)-2-(3-ethylisoxazol-5-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)	0.65	4.06	-119.8	4	4	2	58	211.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	3.67	-35.37	3	4	1	56	210.301	4	↓ MOL2 SDF SMILES Flexibase

54714802

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[(2S)-2…

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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)	1.94	6.15	-11.59	0	4	0	46	256.733	3	↓ MOL2 SDF SMILES Flexibase

54714803

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[(2R)-2…

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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)	1.94	5.97	-11.82	0	4	0	46	256.733	3	↓ MOL2 SDF SMILES Flexibase

54714804

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[(2S)-2…

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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)	1.94	6.07	-11.91	0	4	0	46	256.733	3	↓ MOL2 SDF SMILES Flexibase

54714805

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[(2R)-2…

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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)	1.94	6.05	-12.34	0	4	0	46	256.733	3	↓ MOL2 SDF SMILES Flexibase

61296105

Analogs

43605293
43605294

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Popular Name: 3-(ethylamino)-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one 3-(ethylamino)-1-[(2R)-2-(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)	0.67	5.23	-46.83	2	5	1	63	252.338	5	↓ MOL2 SDF SMILES Flexibase

61296109

Analogs

43605293
43605294

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Popular Name: 3-(ethylamino)-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one 3-(ethylamino)-1-[(2S)-2-(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)	0.67	5.22	-46.97	2	5	1	63	252.338	5	↓ MOL2 SDF SMILES Flexibase

61296111

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[(2R)-…

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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)	1.56	5.45	-42.39	2	5	1	63	266.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.98	-10.9	1	5	0	58	265.357	4	↓ MOL2 SDF SMILES Flexibase

61296112

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[(2S)-…

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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)	1.56	5.43	-47.62	2	5	1	63	266.365	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.95	-11.92	1	5	0	58	265.357	4	↓ MOL2 SDF SMILES Flexibase

61317549

Analogs

40923925
40923928

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Popular Name: 2-methyl-2-(methylamino)-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[(2S)…

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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	4.62	-44.43	2	5	1	63	252.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.29	-11.47	1	5	0	58	251.33	3	↓ MOL2 SDF SMILES Flexibase

61317552

Analogs

40923925
40923928

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Popular Name: 2-methyl-2-(methylamino)-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[(2R)…

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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	4.61	-50.15	2	5	1	63	252.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.29	-12.16	1	5	0	58	251.33	3	↓ MOL2 SDF SMILES Flexibase

61491279

Analogs

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Popular Name: (2S)-2-bromo-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]butan-1-one (2S)-2-bromo-1-[(2R)-2-(3-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	6.39	-13.46	0	4	0	46	301.184	3	↓ MOL2 SDF SMILES Flexibase

61491281

Analogs

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Popular Name: (2R)-2-bromo-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]butan-1-one (2R)-2-bromo-1-[(2R)-2-(3-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	6.38	-11.86	0	4	0	46	301.184	3	↓ MOL2 SDF SMILES Flexibase

61491284

Analogs

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Popular Name: (2S)-2-bromo-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]butan-1-one (2S)-2-bromo-1-[(2S)-2-(3-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	6.39	-12.17	0	4	0	46	301.184	3	↓ MOL2 SDF SMILES Flexibase

61491285

Analogs

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Popular Name: (2R)-2-bromo-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]butan-1-one (2R)-2-bromo-1-[(2S)-2-(3-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	6.37	-13.72	0	4	0	46	301.184	3	↓ MOL2 SDF SMILES Flexibase

70087740

Analogs

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Popular Name: 4-amino-4-methyl-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]pentan-1-one 4-amino-4-methyl-1-[(2S)-2-(3-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)	1.36	4.26	-47.81	3	5	1	74	266.365	4	↓ MOL2 SDF SMILES Flexibase

70087741

Analogs

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Popular Name: 4-amino-4-methyl-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]pentan-1-one 4-amino-4-methyl-1-[(2R)-2-(3-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)	1.36	4.26	-47.91	3	5	1	74	266.365	4	↓ MOL2 SDF SMILES Flexibase

41073526

Analogs

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Popular Name: 2-[2-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxo-ethoxy]acetic 2-[2-[(2S)-2-(3-methylisoxazol-5…

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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)	-0.18	5.91	-63.71	0	7	-1	96	267.261	5	↓ MOL2 SDF SMILES Flexibase

41073527

Analogs

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Popular Name: 2-[2-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxo-ethoxy]acetic 2-[2-[(2R)-2-(3-methylisoxazol-5…

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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)	-0.18	5.9	-64.11	0	7	-1	96	267.261	5	↓ MOL2 SDF SMILES Flexibase

70202660

Analogs

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Popular Name: 5-amino-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]pentan-1-one 5-amino-1-[(2S)-2-(3-methylisoxa…

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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	4.08	-52.7	3	5	1	74	252.338	5	↓ MOL2 SDF SMILES Flexibase

70202661

Analogs

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Popular Name: 5-amino-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]pentan-1-one 5-amino-1-[(2R)-2-(3-methylisoxa…

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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	4.07	-52.82	3	5	1	74	252.338	5	↓ MOL2 SDF SMILES Flexibase

70316886

Analogs

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Popular Name: (4R)-4-amino-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]pentan-1-one (4R)-4-amino-1-[(2S)-2-(3-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)	0.34	4.01	-53.28	3	5	1	74	252.338	4	↓ MOL2 SDF SMILES Flexibase

70316887

Analogs

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Popular Name: (4R)-4-amino-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]pentan-1-one (4R)-4-amino-1-[(2R)-2-(3-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)	0.34	4	-56.05	3	5	1	74	252.338	4	↓ MOL2 SDF SMILES Flexibase

70316888

Analogs

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Popular Name: (4S)-4-amino-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]pentan-1-one (4S)-4-amino-1-[(2S)-2-(3-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)	0.34	4.01	-56	3	5	1	74	252.338	4	↓ MOL2 SDF SMILES Flexibase

70316889

Analogs

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Popular Name: (4S)-4-amino-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]pentan-1-one (4S)-4-amino-1-[(2R)-2-(3-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)	0.34	4	-53.7	3	5	1	74	252.338	4	↓ MOL2 SDF SMILES Flexibase

48935850

Analogs

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Popular Name: [(1R)-1-methyl-2-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxo-ethyl]urea [(1R)-1-methyl-2-[(2S)-2-(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)	-0.02	0.61	-16.09	3	7	0	101	266.301	3	↓ MOL2 SDF SMILES Flexibase

48935854

Analogs

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Popular Name: [(1R)-1-methyl-2-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxo-ethyl]urea [(1R)-1-methyl-2-[(2R)-2-(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)	-0.02	0.45	-16.66	3	7	0	101	266.301	3	↓ MOL2 SDF SMILES Flexibase

48935858

Analogs

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Popular Name: [(1S)-1-methyl-2-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxo-ethyl]urea [(1S)-1-methyl-2-[(2S)-2-(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)	-0.02	0.56	-15.13	3	7	0	101	266.301	3	↓ MOL2 SDF SMILES Flexibase

48935862

Analogs

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Popular Name: [(1S)-1-methyl-2-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxo-ethyl]urea [(1S)-1-methyl-2-[(2R)-2-(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)	-0.02	0.55	-17.07	3	7	0	101	266.301	3	↓ MOL2 SDF SMILES Flexibase

48935867

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)	0.23	2.21	-14.56	1	7	0	85	267.285	4	↓ MOL2 SDF SMILES Flexibase

48935871

Analogs

Draw Identity 99% 90% 80% 70%

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)	0.23	2.19	-14.79	1	7	0	85	267.285	4	↓ MOL2 SDF SMILES Flexibase

49237025

Analogs

37820256
37820257
37820258

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[methyl-[2-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxo-ethyl]amino]acetamide 2-[methyl-[2-[(2S)-2-(3-methylis…

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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)	-0.64	2.77	-50.76	3	7	1	94	281.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	0.55	-23.27	2	7	0	93	280.328	5	↓ MOL2 SDF SMILES Flexibase

49237027

Analogs

37820256
37820257
37820258

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[methyl-[2-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxo-ethyl]amino]acetamide 2-[methyl-[2-[(2R)-2-(3-methylis…

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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)	-0.64	2.76	-51.19	3	7	1	94	281.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	0.53	-23.72	2	7	0	93	280.328	5	↓ MOL2 SDF SMILES Flexibase

49247732

Analogs

35511425
35511426

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-ethyl-2-methyl-propyl]-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide (2R)-N-[(1S)-1-ethyl-2-methyl-pr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.66	-13.46	1	5	0	58	279.384	4	↓ MOL2 SDF SMILES Flexibase

49247733

Analogs

35511425
35511426

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-ethyl-2-methyl-propyl]-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide (2R)-N-[(1R)-1-ethyl-2-methyl-pr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.37	-13.2	1	5	0	58	279.384	4	↓ MOL2 SDF SMILES Flexibase

49247735

Analogs

35511425
35511426

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-ethyl-2-methyl-propyl]-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide (2S)-N-[(1S)-1-ethyl-2-methyl-pr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.64	-13.45	1	5	0	58	279.384	4	↓ MOL2 SDF SMILES Flexibase

49247737

Analogs

35511425
35511426

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-ethyl-2-methyl-propyl]-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide (2S)-N-[(1R)-1-ethyl-2-methyl-pr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	6.35	-13.54	1	5	0	58	279.384	4	↓ MOL2 SDF SMILES Flexibase

49285663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-bromoallyl)-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide (2S)-N-(2-bromoallyl)-2-(3-methy…

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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	5.14	-14.27	1	5	0	58	314.183	3	↓ MOL2 SDF SMILES Flexibase

49285666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-bromoallyl)-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide (2R)-N-(2-bromoallyl)-2-(3-methy…

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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	5.13	-13.46	1	5	0	58	314.183	3	↓ MOL2 SDF SMILES Flexibase

49518610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methylisoxazol-5-yl)-N-(2-methylsulfonylethyl)pyrrolidine-1-carboxamide (2S)-2-(3-methylisoxazol-5-yl)-N…

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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)	0.88	1.52	-28.44	1	7	0	93	301.368	4	↓ MOL2 SDF SMILES Flexibase

49518611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methylisoxazol-5-yl)-N-(2-methylsulfonylethyl)pyrrolidine-1-carboxamide (2R)-2-(3-methylisoxazol-5-yl)-N…

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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)	0.88	1.51	-28.73	1	7	0	93	301.368	4	↓ MOL2 SDF SMILES Flexibase

37820272

Analogs

48697087
48697088
49090161
49090162
49237025

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]ethanone 2-amino-1-[(2S)-2-(3-methylisoxa…

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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)	-0.60	1.83	-49.51	3	5	1	74	210.257	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	1.42	-13.8	2	5	0	72	209.249	2	↓ MOL2 SDF SMILES Flexibase

37820273

Analogs

48697087
48697088
49090161
49090162
49237025

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]ethanone 2-amino-1-[(2R)-2-(3-methylisoxa…

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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)	-0.60	1.82	-49.67	3	5	1	74	210.257	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	1.42	-14.74	2	5	0	72	209.249	2	↓ 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

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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