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ZINC Item

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34560549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide N-[[(5S)-3-(4-fluorophenyl)-4,5-…

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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)	1.23	3.93	-12.18	1	4	0	51	236.246	3	↓ MOL2 SDF SMILES Flexibase

34560550

Analogs

26822518

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(5R)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide N-[[(5R)-3-(4-fluorophenyl)-4,5-…

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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)	1.23	3.94	-12.02	1	4	0	51	236.246	3	↓ MOL2 SDF SMILES Flexibase

34560551

Analogs

26822518

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(5S)-3-(3,4-difluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide N-[[(5S)-3-(3,4-difluorophenyl)-…

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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)	1.32	3.98	-14.95	1	4	0	51	254.236	3	↓ MOL2 SDF SMILES Flexibase

50663973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-(2,4-dichlorophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5-dihydroisoxazole-5-carboxamide (5S)-3-(2,4-dichlorophenyl)-N-[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)	2.08	5.11	-17.04	2	6	0	80	354.193	5	↓ MOL2 SDF SMILES Flexibase

50663977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-(2,4-dichlorophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5-dihydroisoxazole-5-carboxamide (5R)-3-(2,4-dichlorophenyl)-N-[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)	2.08	5.13	-17.91	2	6	0	80	354.193	5	↓ MOL2 SDF SMILES Flexibase

50664325

Analogs

6695427
6695428

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-3-phenyl-4,5-dihydroisoxazole-5-carboxamide (5S)-N-[2-oxo-2-(prop-2-ynylamin…

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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)	0.80	3.94	-15.92	2	6	0	80	285.303	5	↓ MOL2 SDF SMILES Flexibase

50664327

Analogs

6695427
6695428

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-3-phenyl-4,5-dihydroisoxazole-5-carboxamide (5R)-N-[2-oxo-2-(prop-2-ynylamin…

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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)	0.80	3.96	-16.89	2	6	0	80	285.303	5	↓ MOL2 SDF SMILES Flexibase

71545306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-3-(3-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]acetic 2-[(5S)-3-(3-methoxyphenyl)-4,5-…

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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)	1.47	5.95	-57.63	0	5	-1	71	234.231	4	↓ MOL2 SDF SMILES Flexibase

71545307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-3-(3-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]acetic 2-[(5R)-3-(3-methoxyphenyl)-4,5-…

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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)	1.47	5.94	-57.62	0	5	-1	71	234.231	4	↓ MOL2 SDF SMILES Flexibase

52919436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-(4-propoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic (5S)-3-(4-propoxyphenyl)-4,5-dih…

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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)	2.10	7.2	-48.7	0	5	-1	71	248.258	5	↓ MOL2 SDF SMILES Flexibase

52919438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-(4-propoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic (5R)-3-(4-propoxyphenyl)-4,5-dih…

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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)	2.10	7.19	-48.72	0	5	-1	71	248.258	5	↓ MOL2 SDF SMILES Flexibase

52920883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-(3-propoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic (5S)-3-(3-propoxyphenyl)-4,5-dih…

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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	7.2	-51.1	0	5	-1	71	248.258	5	↓ MOL2 SDF SMILES Flexibase

52920885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-(3-propoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic (5R)-3-(3-propoxyphenyl)-4,5-dih…

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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	7.18	-51.18	0	5	-1	71	248.258	5	↓ MOL2 SDF SMILES Flexibase

36145820

Analogs

36145821

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-2-methyl-propan-2-ol 1-[[(5S)-3-(4-fluorophenyl)-4,5-…

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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)	2.29	6.22	-38.45	2	4	1	46	281.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.38	-8.71	1	4	0	45	280.343	5	↓ MOL2 SDF SMILES Flexibase

36145821

Analogs

36145820

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-2-methyl-propan-2-ol 1-[[(5R)-3-(4-fluorophenyl)-4,5-…

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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)	2.29	6.25	-37	2	4	1	46	281.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.33	-8.8	1	4	0	45	280.343	5	↓ MOL2 SDF SMILES Flexibase

36145822

Analogs

36145823
36145828
36145829

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-3-isopropoxy-propan-2 (2R)-1-[[(5S)-3-(4-fluorophenyl)…

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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)	2.19	6.25	-46.26	2	5	1	55	325.404	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.83	-11.63	1	5	0	54	324.396	8	↓ MOL2 SDF SMILES Flexibase

36145823

Analogs

36145828
36145829
36145822

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-3-isopropoxy-propan-2 (2S)-1-[[(5S)-3-(4-fluorophenyl)…

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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)	2.19	6.26	-43.12	2	5	1	55	325.404	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.91	-9.59	1	5	0	54	324.396	8	↓ MOL2 SDF SMILES Flexibase

36145826

Analogs

36145827

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-3-isobutoxy-propan-2- (2R)-1-[[(5S)-3-(4-fluorophenyl)…

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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)	2.58	6.99	-46	2	5	1	55	339.431	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.57	-11.39	1	5	0	54	338.423	9	↓ MOL2 SDF SMILES Flexibase

36145827

Analogs

36145826

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-3-isobutoxy-propan-2- (2S)-1-[[(5S)-3-(4-fluorophenyl)…

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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)	2.58	7.01	-43.02	2	5	1	55	339.431	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.66	-9.37	1	5	0	54	338.423	9	↓ MOL2 SDF SMILES Flexibase

36145828

Analogs

36145829
36145822
36145823

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-tert-butoxy-3-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]propan-2 (2R)-1-tert-butoxy-3-[[(5S)-3-(4…

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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)	2.64	6.63	-46.18	2	5	1	55	339.431	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	4.21	-11.46	1	5	0	54	338.423	8	↓ MOL2 SDF SMILES Flexibase

36145829

Analogs

36145822
36145823
36145828

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-tert-butoxy-3-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]propan-2 (2S)-1-tert-butoxy-3-[[(5S)-3-(4…

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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)	2.64	6.54	-46.5	2	5	1	55	339.431	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	4.14	-12.06	1	5	0	54	338.423	8	↓ MOL2 SDF SMILES Flexibase

36145914

Analogs

36145915
36146464
36146465

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1-[methyl-[[(5S)-3-phenyl-4,5-dihydroisoxazol-5-yl]methyl]amino]propan-2-ol 2-methyl-1-[methyl-[[(5S)-3-phen…

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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)	2.13	6.26	-37.16	2	4	1	46	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.51	-7.85	1	4	0	45	262.353	5	↓ MOL2 SDF SMILES Flexibase

36145915

Analogs

36146464
36146465
36145914

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1-[methyl-[[(5R)-3-phenyl-4,5-dihydroisoxazol-5-yl]methyl]amino]propan-2-ol 2-methyl-1-[methyl-[[(5R)-3-phen…

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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)	2.13	6.19	-39.6	2	4	1	46	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.22	-9.86	1	4	0	45	262.353	5	↓ MOL2 SDF SMILES Flexibase

36145952

Analogs

36145953

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]hex-5-en-2-ol (2R)-1-[[(5S)-3-(4-fluorophenyl)…

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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)	2.89	7.43	-42.49	2	4	1	46	307.389	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	4.99	-8.39	1	4	0	45	306.381	8	↓ MOL2 SDF SMILES Flexibase

36145953

Analogs

36145952

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]hex-5-en-2-ol (2R)-1-[[(5R)-3-(4-fluorophenyl)…

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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)	2.89	7.33	-44.5	2	4	1	46	307.389	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	4.87	-10.47	1	4	0	45	306.381	8	↓ MOL2 SDF SMILES Flexibase

36145954

Analogs

36145955

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]propan-2-ol (2S)-1-[[(5S)-3-(4-fluorophenyl)…

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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	5.13	-40.94	2	4	1	46	267.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	2.69	-10.71	1	4	0	45	266.316	5	↓ MOL2 SDF SMILES Flexibase

36145955

Analogs

36145954

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]propan-2-ol (2R)-1-[[(5S)-3-(4-fluorophenyl)…

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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	5.15	-41.09	2	4	1	46	267.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	2.75	-10.98	1	4	0	45	266.316	5	↓ MOL2 SDF SMILES Flexibase

36145956

Analogs

36145957

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-allyloxy-3-[[(5S)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]propan-2-ol (2S)-1-allyloxy-3-[[(5S)-3-(4-fl…

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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)	2.10	6.1	-43.73	2	5	1	55	323.388	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	3.66	-10.13	1	5	0	54	322.38	9	↓ MOL2 SDF SMILES Flexibase

36145957

Analogs

36145956

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-allyloxy-3-[[(5R)-3-(4-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]propan-2-ol (2S)-1-allyloxy-3-[[(5R)-3-(4-fl…

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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)	2.10	6	-46.83	2	5	1	55	323.388	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	3.55	-13.14	1	5	0	54	322.38	9	↓ MOL2 SDF SMILES Flexibase

36146181

Analogs

36146183

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-2-methyl-but-3-en-2-o (2S)-1-[[(5S)-3-(4-chlorophenyl)…

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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)	3.08	7.53	-39.1	2	4	1	46	309.817	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.78	-6.87	1	4	0	45	308.809	6	↓ MOL2 SDF SMILES Flexibase

36146183

Analogs

36146181

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-2-methyl-but-3-en-2-o (2R)-1-[[(5S)-3-(4-chlorophenyl)…

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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)	3.08	7.57	-42.11	2	4	1	46	309.817	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.77	-8.38	1	4	0	45	308.809	6	↓ MOL2 SDF SMILES Flexibase

36146186

Analogs

36146188
36146310
36146311
35743078
35743079

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-3-ethoxy-propan-2-ol (2R)-1-[[(5S)-3-(4-chlorophenyl)…

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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	5.95	-45.64	2	5	1	55	327.832	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	3.53	-11.24	1	5	0	54	326.824	8	↓ MOL2 SDF SMILES Flexibase

36146188

Analogs

36146310
36146311
35743078
35743079
36146186

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-methyl-amino]-3-ethoxy-propan-2-ol (2S)-1-[[(5S)-3-(4-chlorophenyl)…

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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	5.87	-45.91	2	5	1	55	327.832	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	3.45	-11.82	1	5	0	54	326.824	8	↓ MOL2 SDF SMILES Flexibase

36146190

Analogs

36146193
36146203
36146205

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[ethyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-isopropoxy-propan- (2S)-1-[ethyl-[[(5S)-3-(4-methox…

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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)	2.46	5.79	-43.43	2	6	1	65	351.467	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	3.54	-12.91	1	6	0	64	350.459	10	↓ MOL2 SDF SMILES Flexibase

36146193

Analogs

36146203
36146205
36146190

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[ethyl-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-isopropoxy-propan- (2S)-1-[ethyl-[[(5R)-3-(4-methox…

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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)	2.46	6.3	-42.69	2	6	1	65	351.467	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	3.85	-13	1	6	0	64	350.459	10	↓ MOL2 SDF SMILES Flexibase

36146200

Analogs

36146201

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[ethyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-isobutoxy-propan-2 (2S)-1-[ethyl-[[(5S)-3-(4-methox…

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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)	2.85	6.54	-43.24	2	6	1	65	365.494	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	4.28	-12.69	1	6	0	64	364.486	11	↓ MOL2 SDF SMILES Flexibase

36146201

Analogs

36146200

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[ethyl-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-isobutoxy-propan-2 (2S)-1-[ethyl-[[(5R)-3-(4-methox…

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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)	2.85	7.05	-42.5	2	6	1	65	365.494	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	4.6	-12.8	1	6	0	64	364.486	11	↓ MOL2 SDF SMILES Flexibase

36146203

Analogs

36146205
36146190
36146193

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-tert-butoxy-3-[ethyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]propan- (2S)-1-tert-butoxy-3-[ethyl-[[(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)	2.91	6.17	-43.4	2	6	1	65	365.494	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	3.92	-12.87	1	6	0	64	364.486	10	↓ MOL2 SDF SMILES Flexibase

36146205

Analogs

36146190
36146193
36146203

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-tert-butoxy-3-[ethyl-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]propan- (2S)-1-tert-butoxy-3-[ethyl-[[(5…

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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)	2.91	6.69	-42.63	2	6	1	65	365.494	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	4.24	-12.9	1	6	0	64	364.486	10	↓ MOL2 SDF SMILES Flexibase

36146262

Analogs

36146264

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-2-methyl-propan-2-ol 1-[allyl-[[(5S)-3-(4-chloropheny…

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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)	3.45	7.83	-40.27	2	4	1	46	323.844	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.45	-6.93	1	4	0	45	322.836	7	↓ MOL2 SDF SMILES Flexibase

36146264

Analogs

36146262

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[allyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-2-methyl-propan-2-ol 1-[allyl-[[(5R)-3-(4-chloropheny…

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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)	3.45	7.83	-38.09	2	4	1	46	323.844	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.39	-7.13	1	4	0	45	322.836	7	↓ MOL2 SDF SMILES Flexibase

36146271

Analogs

36146273
36146292
36146294
36146302
36146303

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-isopropoxy-propan-2 (2R)-1-[allyl-[[(5S)-3-(4-chloro…

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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)	3.35	7.82	-45.33	2	5	1	55	367.897	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	5.72	-10.93	1	5	0	54	366.889	10	↓ MOL2 SDF SMILES Flexibase

36146273

Analogs

36146292
36146294
36146302
36146303
36146271

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-isopropoxy-propan-2 (2S)-1-[allyl-[[(5S)-3-(4-chloro…

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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)	3.35	8.07	-44.86	2	5	1	55	367.897	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	5.83	-8.21	1	5	0	54	366.889	10	↓ MOL2 SDF SMILES Flexibase

36146275

Analogs

36146277
36146288
36146290
36146674
36146675

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]pentan-2-ol (2S)-1-[allyl-[[(5S)-3-(4-chloro…

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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)	4.07	8.41	-42.44	2	4	1	46	337.871	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	6.19	-9.34	1	4	0	45	336.863	9	↓ MOL2 SDF SMILES Flexibase

36146277

Analogs

36146288
36146290
36146674
36146675
36146275

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]pentan-2-ol (2R)-1-[allyl-[[(5S)-3-(4-chloro…

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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)	4.07	8.69	-42.27	2	4	1	46	337.871	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	6.41	-6.42	1	4	0	45	336.863	9	↓ MOL2 SDF SMILES Flexibase

36146283

Analogs

36146286

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-isobutoxy-propan-2- (2R)-1-[allyl-[[(5S)-3-(4-chloro…

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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)	3.74	8.57	-44.91	2	5	1	55	381.924	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.35	-11.58	1	5	0	54	380.916	11	↓ MOL2 SDF SMILES Flexibase

36146286

Analogs

36146283

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-isobutoxy-propan-2- (2S)-1-[allyl-[[(5S)-3-(4-chloro…

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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)	3.74	8.82	-44.7	2	5	1	55	381.924	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.57	-8.04	1	5	0	54	380.916	11	↓ MOL2 SDF SMILES Flexibase

36146288

Analogs

36146290
36146674
36146675
36146275
36146277

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]butan-2-ol (2S)-1-[allyl-[[(5S)-3-(4-chloro…

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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)	3.51	7.64	-42.52	2	4	1	46	323.844	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	5.56	-8.65	1	4	0	45	322.836	8	↓ MOL2 SDF SMILES Flexibase

36146290

Analogs

36146674
36146675
36146275
36146277
36146288

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]butan-2-ol (2R)-1-[allyl-[[(5S)-3-(4-chloro…

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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)	3.51	7.92	-41.93	2	4	1	46	323.844	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	5.64	-6.51	1	4	0	45	322.836	8	↓ MOL2 SDF SMILES Flexibase

36146292

Analogs

36146294
36146271
36146273

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[allyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-tert-butoxy-propan- (2R)-1-[allyl-[[(5S)-3-(4-chloro…

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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)	3.80	8.21	-45.12	2	5	1	55	381.924	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	5.99	-11.67	1	5	0	54	380.916	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13958
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 = 13958 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13958&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": "13958"        

    });
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