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)	1.94	1.49	-52.85	3	7	1	94	304.326	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	0.38	-10.07	2	7	0	90	303.318	6	↓ MOL2 SDF SMILES Flexibase

36154740

Analogs

36154737

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-but-3-en-2-ol (2R)-1-[[3-(1,3-benzodioxol-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)	1.94	1.5	-52.78	3	7	1	94	304.326	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	0.06	-10.28	2	7	0	90	303.318	6	↓ MOL2 SDF SMILES Flexibase

36154945

Analogs

36154949
36154953
36154956
36154995
36154998

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-isopropox (2S)-1-[[(1S,2R)-1-[3-(1,3-benzo…

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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)	3.38	3.29	-53.45	3	8	1	103	392.476	10	↓ MOL2 SDF SMILES Flexibase

36154949

Analogs

36154953
36154956
36154995
36154998
36155001

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-isopropox (2S)-1-[[(1S,2S)-1-[3-(1,3-benzo…

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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)	3.38	3.37	-49.45	3	8	1	103	392.476	10	↓ MOL2 SDF SMILES Flexibase

36154953

Analogs

36154956
36154995
36154998
36155001
36155005

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-isopropox (2S)-1-[[(1R,2R)-1-[3-(1,3-benzo…

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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)	3.38	3.44	-48.97	3	8	1	103	392.476	10	↓ MOL2 SDF SMILES Flexibase

36154956

Analogs

36154995
36154998
36155001
36155005
36154945

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-isopropox (2S)-1-[[(1R,2S)-1-[3-(1,3-benzo…

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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)	3.38	3.29	-53.48	3	8	1	103	392.476	10	↓ MOL2 SDF SMILES Flexibase

36154959

Analogs

36154962
36154965
36154968
35743960
35743962

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]pentan-2-ol (2S)-1-[[(1R,2S)-1-[3-(1,3-benzo…

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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)	4.10	3.85	-50.6	3	7	1	94	362.45	9	↓ MOL2 SDF SMILES Flexibase

36154962

Analogs

36154965
36154968
35743960
35743962
35743964

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]pentan-2-ol (2R)-1-[[(1R,2S)-1-[3-(1,3-benzo…

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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)	4.10	3.88	-50.72	3	7	1	94	362.45	9	↓ MOL2 SDF SMILES Flexibase

36154965

Analogs

36154968
35743960
35743962
35743964
35743966

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]pentan-2-ol (2S)-1-[[(1S,2S)-1-[3-(1,3-benzo…

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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)	4.10	3.97	-47.03	3	7	1	94	362.45	9	↓ MOL2 SDF SMILES Flexibase

36154968

Analogs

35743960
35743962
35743964
35743966
36154959

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]pentan-2-ol (2R)-1-[[(1S,2S)-1-[3-(1,3-benzo…

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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)	4.10	3.97	-47.45	3	7	1	94	362.45	9	↓ MOL2 SDF SMILES Flexibase

36154984

Analogs

36154987
36154989
36154992

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-isobutoxy (2S)-1-[[(1S,2R)-1-[3-(1,3-benzo…

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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)	3.77	4.04	-53.31	3	8	1	103	406.503	11	↓ MOL2 SDF SMILES Flexibase

36154987

Analogs

36154989
36154992
36154984

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-isobutoxy (2S)-1-[[(1S,2S)-1-[3-(1,3-benzo…

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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)	3.77	4.12	-49.23	3	8	1	103	406.503	11	↓ MOL2 SDF SMILES Flexibase

36154989

Analogs

36154992
36154984
36154987

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-isobutoxy (2S)-1-[[(1R,2R)-1-[3-(1,3-benzo…

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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)	3.77	4.18	-48.85	3	8	1	103	406.503	11	↓ MOL2 SDF SMILES Flexibase

36154992

Analogs

36154984
36154987
36154989

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-isobutoxy (2S)-1-[[(1R,2S)-1-[3-(1,3-benzo…

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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)	3.77	4.03	-53.25	3	8	1	103	406.503	11	↓ MOL2 SDF SMILES Flexibase

36154995

Analogs

36154998
36155001
36155005
36154945
36154949

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-tert-buto (2S)-1-[[(1S,2R)-1-[3-(1,3-benzo…

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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)	3.83	3.68	-53.45	3	8	1	103	406.503	10	↓ MOL2 SDF SMILES Flexibase

36154998

Analogs

36155001
36155005
36154945
36154949
36154953

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-tert-buto (2S)-1-[[(1S,2S)-1-[3-(1,3-benzo…

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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)	3.83	3.76	-49.23	3	8	1	103	406.503	10	↓ MOL2 SDF SMILES Flexibase

36155001

Analogs

36155005
36154945
36154949
36154953
36154956

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-tert-buto (2S)-1-[[(1R,2R)-1-[3-(1,3-benzo…

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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)	3.83	3.82	-48.91	3	8	1	103	406.503	10	↓ MOL2 SDF SMILES Flexibase

36155005

Analogs

36154945
36154949
36154953
36154956
36154995

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-tert-buto (2S)-1-[[(1R,2S)-1-[3-(1,3-benzo…

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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)	3.83	3.67	-53.47	3	8	1	103	406.503	10	↓ MOL2 SDF SMILES Flexibase

36155008

Analogs

36155012
36155015
36155018

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-2-hydroxy- [(2R)-3-[[(1R,2S)-1-[3-(1,3-benz…

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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)	3.65	4.95	-55.92	3	9	1	121	420.486	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	3.99	-13.3	2	9	0	116	419.478	12	↓ MOL2 SDF SMILES Flexibase

36155012

Analogs

36155015
36155018
36155008

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-2-hydroxy- [(2S)-3-[[(1R,2S)-1-[3-(1,3-benz…

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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)	3.65	4.98	-56.02	3	9	1	121	420.486	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	3.98	-13.5	2	9	0	116	419.478	12	↓ MOL2 SDF SMILES Flexibase

36155015

Analogs

36155018
36155008
36155012

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-2-hydroxy- [(2R)-3-[[(1S,2S)-1-[3-(1,3-benz…

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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)	3.65	5.08	-53.04	3	9	1	121	420.486	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	4.2	-14.14	2	9	0	116	419.478	12	↓ MOL2 SDF SMILES Flexibase

36155018

Analogs

36155008
36155012
36155015

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-2-hydroxy- [(2S)-3-[[(1S,2S)-1-[3-(1,3-benz…

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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)	3.65	5.07	-53.44	3	9	1	121	420.486	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	4.19	-13.98	2	9	0	116	419.478	12	↓ MOL2 SDF SMILES Flexibase

36155164

Analogs

36155166
36155170
36155173

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]hex-5-en-2-o (2R)-1-[[(1S,2R)-1-[3-(1,3-benzo…

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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)	4.08	4.45	-51.85	3	7	1	94	374.461	10	↓ MOL2 SDF SMILES Flexibase

36155166

Analogs

36155170
36155173
36155164

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]hex-5-en-2-o (2R)-1-[[(1S,2S)-1-[3-(1,3-benzo…

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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)	4.08	4.53	-48.73	3	7	1	94	374.461	10	↓ MOL2 SDF SMILES Flexibase

36155170

Analogs

36155173
36155164
36155166

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]hex-5-en-2-o (2R)-1-[[(1R,2R)-1-[3-(1,3-benzo…

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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)	4.08	4.59	-47.64	3	7	1	94	374.461	10	↓ MOL2 SDF SMILES Flexibase

36155173

Analogs

36155164
36155166
36155170

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]hex-5-en-2-o (2R)-1-[[(1R,2S)-1-[3-(1,3-benzo…

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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)	4.08	4.45	-51.84	3	7	1	94	374.461	10	↓ MOL2 SDF SMILES Flexibase

36155176

Analogs

36155179
36155182
36155184

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-allyloxy-3-[[(1S,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]p (2S)-1-allyloxy-3-[[(1S,2R)-1-[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)	3.29	3.11	-54.15	3	8	1	103	390.46	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	2.07	-12.6	2	8	0	99	389.452	11	↓ MOL2 SDF SMILES Flexibase

36155179

Analogs

36155182
36155184
36155176

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-allyloxy-3-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]p (2S)-1-allyloxy-3-[[(1S,2S)-1-[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)	3.29	3.2	-49.95	3	8	1	103	390.46	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	2.19	-12.62	2	8	0	99	389.452	11	↓ MOL2 SDF SMILES Flexibase

36155182

Analogs

36155184
36155176
36155179

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-allyloxy-3-[[(1R,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]p (2S)-1-allyloxy-3-[[(1R,2R)-1-[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)	3.29	3.26	-49.65	3	8	1	103	390.46	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	1.96	-13.59	2	8	0	99	389.452	11	↓ MOL2 SDF SMILES Flexibase

36155184

Analogs

36155176
36155179
36155182

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-allyloxy-3-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]p (2S)-1-allyloxy-3-[[(1R,2S)-1-[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)	3.29	3.11	-54.08	3	8	1	103	390.46	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	1.97	-13.77	2	8	0	99	389.452	11	↓ MOL2 SDF SMILES Flexibase

36155188

Analogs

36155191
36155194
36155197

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-prop-2-yn (2S)-1-[[(1S,2R)-1-[3-(1,3-benzo…

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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)	2.80	3.08	-56.98	3	8	1	103	388.444	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	2.04	-14.84	2	8	0	99	387.436	10	↓ MOL2 SDF SMILES Flexibase

36155191

Analogs

36155194
36155197
36155188

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-prop-2-yn (2S)-1-[[(1S,2S)-1-[3-(1,3-benzo…

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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)	2.80	3.17	-52.45	3	8	1	103	388.444	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	2.16	-14.86	2	8	0	99	387.436	10	↓ MOL2 SDF SMILES Flexibase

36155194

Analogs

36155197
36155188
36155191

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-prop-2-yn (2S)-1-[[(1R,2R)-1-[3-(1,3-benzo…

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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)	2.80	3.23	-52.07	3	8	1	103	388.444	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	1.92	-15.89	2	8	0	99	387.436	10	↓ MOL2 SDF SMILES Flexibase

36155197

Analogs

36155188
36155191
36155194

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-prop-2-yn (2S)-1-[[(1R,2S)-1-[3-(1,3-benzo…

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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)	2.80	3.08	-56.99	3	8	1	103	388.444	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	1.94	-16.13	2	8	0	99	387.436	10	↓ MOL2 SDF SMILES Flexibase

36155200

Analogs

36155203
36155206
36155208

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-methoxy-p (2S)-1-[[(1S,2R)-1-[3-(1,3-benzo…

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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	1.58	-53.44	3	8	1	103	364.422	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	0.53	-12.33	2	8	0	99	363.414	9	↓ MOL2 SDF SMILES Flexibase

36155203

Analogs

36155206
36155208
36155200

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-methoxy-p (2S)-1-[[(1S,2S)-1-[3-(1,3-benzo…

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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	1.66	-49.51	3	8	1	103	364.422	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	0.65	-12.41	2	8	0	99	363.414	9	↓ MOL2 SDF SMILES Flexibase

36155206

Analogs

36155208
36155200
36155203

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2R)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-methoxy-p (2S)-1-[[(1R,2R)-1-[3-(1,3-benzo…

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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	1.72	-49.17	3	8	1	103	364.422	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	0.42	-13.33	2	8	0	99	363.414	9	↓ MOL2 SDF SMILES Flexibase

36155208

Analogs

36155200
36155203
36155206

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-butyl]amino]-3-methoxy-p (2S)-1-[[(1R,2S)-1-[3-(1,3-benzo…

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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	1.57	-53.4	3	8	1	103	364.422	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	0.43	-13.56	2	8	0	99	363.414	9	↓ MOL2 SDF SMILES Flexibase

58343073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl-(2-methoxyethyl)amino]acetamide 2-[[3-(1,3-benzodioxol-5-yl)-1,2…

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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)	0.46	0.39	-50.54	3	9	1	114	335.34	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	-1.76	-11.02	2	9	0	113	334.332	8	↓ MOL2 SDF SMILES Flexibase

58343124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl-methyl-amino]-N-tert-butyl-acetamide 2-[[3-(1,3-benzodioxol-5-yl)-1,2…

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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)	2.53	4.19	-53.08	2	8	1	91	347.395	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	1.93	-16.09	1	8	0	90	346.387	6	↓ MOL2 SDF SMILES Flexibase

69489944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,3,3-trifluoro-N-methyl-propan-1-amine N-[[3-(1,3-benzodioxol-5-yl)-1,2…

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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)	2.94	5.7	-53.43	1	6	1	62	330.286	6	↓ MOL2 SDF SMILES Flexibase

69569207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-3,3,3-trifluoro-propan-1-amine N-[[3-(1,3-benzodioxol-5-yl)-1,2…

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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)	3.31	6.08	-51.07	1	6	1	62	344.313	7	↓ MOL2 SDF SMILES Flexibase

69775138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,3-benzodioxol-5-yl)-5-(2-methylsulfonylethylsulfanylmethyl)-1,2,4-oxadiazole 3-(1,3-benzodioxol-5-yl)-5-(2-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	2.01	-18.86	0	7	0	92	342.398	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 74965
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 = 74965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74965&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": "74965"        

    });
</script>

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