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)	1.12	5.67	-47.31	2	6	1	68	262.337	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	3.43	-9.18	1	6	0	67	261.329	4	↓ MOL2 SDF SMILES Flexibase

21531575

Analogs

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Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methyl-isoxazolo[4,5-e]pyrimidin-4-amine N-[[(2S)-1-ethylpyrrolidin-2-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)	1.12	6.26	-46.85	2	6	1	68	262.337	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	3.92	-9.45	1	6	0	67	261.329	4	↓ MOL2 SDF SMILES Flexibase

21531577

Analogs

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Popular Name: N,N-diethyl-N'-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)ethane-1,2-diamine N,N-diethyl-N'-(3-methylisoxazol…

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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)	1.11	5.4	-49.13	2	6	1	68	250.326	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	3.18	-9.89	1	6	0	67	249.318	6	↓ MOL2 SDF SMILES Flexibase

21531578

Analogs

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Popular Name: 4-[(3R,5R)-3,5-dimethyl-1-piperidyl]-3-methyl-isoxazolo[4,5-e]pyrimidine 4-[(3R,5R)-3,5-dimethyl-1-piperi…

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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	6.21	-8.35	0	5	0	55	246.314	1	↓ MOL2 SDF SMILES Flexibase

21531580

Analogs

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Popular Name: 4-[(3S,5R)-3,5-dimethyl-1-piperidyl]-3-methyl-isoxazolo[4,5-e]pyrimidine 4-[(3S,5R)-3,5-dimethyl-1-piperi…

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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	6.04	-8.38	0	5	0	55	246.314	1	↓ MOL2 SDF SMILES Flexibase

21531581

Analogs

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Popular Name: 4-[(3S,5S)-3,5-dimethyl-1-piperidyl]-3-methyl-isoxazolo[4,5-e]pyrimidine 4-[(3S,5S)-3,5-dimethyl-1-piperi…

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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	6.21	-8.36	0	5	0	55	246.314	1	↓ MOL2 SDF SMILES Flexibase

21531583

Analogs

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Popular Name: 4-(4-ethylpiperazin-1-yl)-3-methyl-isoxazolo[4,5-e]pyrimidine 4-(4-ethylpiperazin-1-yl)-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)	0.84	5.4	-48.73	1	6	1	59	248.31	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.17	-8.14	0	6	0	58	247.302	2	↓ MOL2 SDF SMILES Flexibase

21531586

Analogs

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Popular Name: 3-methyl-N-[(1S,2R)-2-methylcyclohexyl]isoxazolo[4,5-e]pyrimidin-4-amine 3-methyl-N-[(1S,2R)-2-methylcycl…

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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)	2.47	5.96	-9.4	1	5	0	64	246.314	2	↓ MOL2 SDF SMILES Flexibase

21531588

Analogs

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Popular Name: 3-methyl-N-[(1S,2S)-2-methylcyclohexyl]isoxazolo[4,5-e]pyrimidin-4-amine 3-methyl-N-[(1S,2S)-2-methylcycl…

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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)	2.47	5.65	-9.7	1	5	0	64	246.314	2	↓ MOL2 SDF SMILES Flexibase

21531589

Analogs

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Popular Name: 3-methyl-N-[(1R,2R)-2-methylcyclohexyl]isoxazolo[4,5-e]pyrimidin-4-amine 3-methyl-N-[(1R,2R)-2-methylcycl…

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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)	2.47	5.65	-9.66	1	5	0	64	246.314	2	↓ MOL2 SDF SMILES Flexibase

21531591

Analogs

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Popular Name: 3-methyl-N-[(1R,2S)-2-methylcyclohexyl]isoxazolo[4,5-e]pyrimidin-4-amine 3-methyl-N-[(1R,2S)-2-methylcycl…

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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)	2.47	5.96	-9.45	1	5	0	64	246.314	2	↓ MOL2 SDF SMILES Flexibase

21531592

Analogs

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Popular Name: N-[(1S)-3-(2-furyl)-1-methyl-propyl]-3-methyl-isoxazolo[4,5-e]pyrimidin-4-amine N-[(1S)-3-(2-furyl)-1-methyl-pro…

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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)	1.99	6.19	-11.92	1	6	0	77	272.308	5	↓ MOL2 SDF SMILES Flexibase

21531594

Analogs

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Popular Name: N-[(1R)-3-(2-furyl)-1-methyl-propyl]-3-methyl-isoxazolo[4,5-e]pyrimidin-4-amine N-[(1R)-3-(2-furyl)-1-methyl-pro…

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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)	1.99	6.19	-11.17	1	6	0	77	272.308	5	↓ MOL2 SDF SMILES Flexibase

21531595

Analogs

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Popular Name: ethyl ethyl

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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)	2.96	9.66	-10.15	1	7	0	90	390.44	9	↓ MOL2 SDF SMILES Flexibase

21531597

Analogs

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Popular Name: ethyl ethyl

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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)	2.96	9.48	-8.38	1	7	0	90	390.44	9	↓ MOL2 SDF SMILES Flexibase

21533174

Analogs

35526617

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Popular Name: N-cyclopentyl-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidine-4-carboxamide N-cyclopentyl-1-(3-methylisoxazo…

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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	5.48	-12.79	1	7	0	84	329.404	3	↓ MOL2 SDF SMILES Flexibase

21533176

Analogs

35526618

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Popular Name: N-isopropyl-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidine-4-carboxamide N-isopropyl-1-(3-methylisoxazolo…

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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)	1.12	4.28	-13.5	1	7	0	84	303.366	3	↓ MOL2 SDF SMILES Flexibase

21533179

Analogs

35526621
15728876

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Popular Name: N-ethyl-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidine-4-carboxamide N-ethyl-1-(3-methylisoxazolo[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)	0.82	3.02	-13.69	1	7	0	84	289.339	3	↓ MOL2 SDF SMILES Flexibase

21533182

Analogs

20944742
20944865
20944889

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Popular Name: 1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[3-(1-piperidyl)propyl]piperidine-4-carboxamide 1-(3-methylisoxazolo[4,5-e]pyrim…

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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)	1.66	7.49	-51.57	2	8	1	89	387.508	6	↓ MOL2 SDF SMILES Flexibase

21533184

Analogs

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Popular Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidine-4-c N-[4-[(4-ethylpiperazin-1-yl)met…

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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)	2.22	7.54	-47.6	2	9	1	92	464.594	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.56	-47.59	2	9	1	92	464.594	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	5.17	-14.55	1	9	0	91	463.586	6	↓ MOL2 SDF SMILES Flexibase

21533187

Analogs

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Popular Name: (3R)-N-[3-(cyclohexyl-methyl-amino)propyl]-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidine-3-ca (3R)-N-[3-(cyclohexyl-methyl-ami…

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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)	2.65	8.62	-54.46	2	8	1	89	415.562	7	↓ MOL2 SDF SMILES Flexibase

21533190

Analogs

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Popular Name: (3S)-N-[3-(cyclohexyl-methyl-amino)propyl]-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidine-3-ca (3S)-N-[3-(cyclohexyl-methyl-ami…

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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)	2.65	8.62	-54.49	2	8	1	89	415.562	7	↓ MOL2 SDF SMILES Flexibase

21533192

Analogs

20945220
20945225

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Popular Name: (3R)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidine-3 (3R)-N-[3-(4-cyclohexylpiperazin…

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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)	2.55	7.73	-50.3	2	9	1	92	470.642	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.46	-15.2	1	9	0	91	469.634	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	7.78	-55.63	2	9	1	92	470.642	7	↓ MOL2 SDF SMILES Flexibase

21533195

Analogs

20945220
20945225

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Popular Name: (3S)-N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidine-3 (3S)-N-[3-(4-cyclohexylpiperazin…

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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)	2.55	7.7	-50.42	2	9	1	92	470.642	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.42	-15.2	1	9	0	91	469.634	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	7.73	-55.63	2	9	1	92	470.642	7	↓ MOL2 SDF SMILES Flexibase

21533198

Analogs

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Popular Name: (3R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidin (3R)-N-[4-[(4-ethylpiperazin-1-y…

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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)	2.22	7.96	-47.18	2	9	1	92	464.594	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.97	-49.87	2	9	1	92	464.594	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	5.65	-16.37	1	9	0	91	463.586	6	↓ MOL2 SDF SMILES Flexibase

21533201

Analogs

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Popular Name: (3S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)piperidin (3S)-N-[4-[(4-ethylpiperazin-1-y…

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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)	2.22	7.9	-47.44	2	9	1	92	464.594	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.86	-49.82	2	9	1	92	464.594	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	5.53	-16.43	1	9	0	91	463.586	6	↓ MOL2 SDF SMILES Flexibase

21533204

Analogs

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Popular Name: (3R)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-(2-thienylmethyl)piperidine-3-carboxamide (3R)-1-(3,6-dimethylisoxazolo[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)	1.83	5.39	-14.08	1	7	0	84	371.466	4	↓ MOL2 SDF SMILES Flexibase

21533207

Analogs

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Popular Name: (3S)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-(2-thienylmethyl)piperidine-3-carboxamide (3S)-1-(3,6-dimethylisoxazolo[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)	1.83	5.55	-13.96	1	7	0	84	371.466	4	↓ MOL2 SDF SMILES Flexibase

21533209

Analogs

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Popular Name: (3R)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[(5-methyl-2-furyl)methyl]piperidine-3-carboxa (3R)-1-(3,6-dimethylisoxazolo[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)	1.41	4.76	-15.01	1	8	0	97	369.425	4	↓ MOL2 SDF SMILES Flexibase

21533212

Analogs

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Popular Name: (3S)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[(5-methyl-2-furyl)methyl]piperidine-3-carboxa (3S)-1-(3,6-dimethylisoxazolo[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)	1.41	4.92	-14.83	1	8	0	97	369.425	4	↓ MOL2 SDF SMILES Flexibase

21533215

Analogs

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Popular Name: (3R)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-(2-furylmethyl)-N-methyl-piperidine-3-carboxam (3R)-1-(3,6-dimethylisoxazolo[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)	1.44	6.47	-18.43	0	8	0	89	369.425	4	↓ MOL2 SDF SMILES Flexibase

21533218

Analogs

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Popular Name: (3S)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-(2-furylmethyl)-N-methyl-piperidine-3-carboxam (3S)-1-(3,6-dimethylisoxazolo[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)	1.44	6.51	-17.75	0	8	0	89	369.425	4	↓ MOL2 SDF SMILES Flexibase

21533220

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Popular Name: (3R)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-c (3R)-1-(3,6-dimethylisoxazolo[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)	2.37	7.46	-15.12	1	7	0	84	411.531	5	↓ MOL2 SDF SMILES Flexibase

21533223

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Popular Name: (3S)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-c (3S)-1-(3,6-dimethylisoxazolo[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)	2.37	7.31	-15.26	1	7	0	84	411.531	5	↓ MOL2 SDF SMILES Flexibase

21533226

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Popular Name: (3R)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxamide (3R)-1-(3,6-dimethylisoxazolo[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)	2.24	6.17	-18	1	7	0	84	385.493	5	↓ MOL2 SDF SMILES Flexibase

21533229

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Popular Name: (3S)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxamide (3S)-1-(3,6-dimethylisoxazolo[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)	2.24	6.17	-18.05	1	7	0	84	385.493	5	↓ MOL2 SDF SMILES Flexibase

21533232

Analogs

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Popular Name: (3R)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3- (3R)-1-(3,6-dimethylisoxazolo[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)	2.77	8.24	-19.44	1	7	0	84	425.558	6	↓ MOL2 SDF SMILES Flexibase

21533235

Analogs

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Popular Name: (3S)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3- (3S)-1-(3,6-dimethylisoxazolo[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)	2.77	8.24	-19.42	1	7	0	84	425.558	6	↓ MOL2 SDF SMILES Flexibase

21533238

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Popular Name: (3R)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[(5-methyl-2-furyl)methyl]piperidine-3-ca (3R)-1-(3-ethyl-6-methyl-isoxazo…

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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)	1.99	5.63	-14.76	1	8	0	97	383.452	5	↓ MOL2 SDF SMILES Flexibase

21533240

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Popular Name: (3S)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[(5-methyl-2-furyl)methyl]piperidine-3-ca (3S)-1-(3-ethyl-6-methyl-isoxazo…

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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)	1.99	5.63	-14.75	1	8	0	97	383.452	5	↓ MOL2 SDF SMILES Flexibase

21533243

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Popular Name: (3R)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidin (3R)-1-(3-ethyl-6-methyl-isoxazo…

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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	7.73	-15.04	1	7	0	84	425.558	6	↓ MOL2 SDF SMILES Flexibase

21533246

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Popular Name: (3S)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidin (3S)-1-(3-ethyl-6-methyl-isoxazo…

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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	7.77	-15.1	1	7	0	84	425.558	6	↓ MOL2 SDF SMILES Flexibase

21533249

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Popular Name: (3R)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxam (3R)-1-(3-ethyl-6-methyl-isoxazo…

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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)	2.81	6.56	-17.82	1	7	0	84	399.52	6	↓ MOL2 SDF SMILES Flexibase

21533252

Analogs

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Popular Name: (3S)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxam (3S)-1-(3-ethyl-6-methyl-isoxazo…

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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)	2.81	6.59	-17.97	1	7	0	84	399.52	6	↓ MOL2 SDF SMILES Flexibase

21533255

Analogs

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Popular Name: (3R)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidi (3R)-1-(3-ethyl-6-methyl-isoxazo…

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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	9.35	-16	1	7	0	84	439.585	7	↓ MOL2 SDF SMILES Flexibase

21533258

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Popular Name: (3S)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidi (3S)-1-(3-ethyl-6-methyl-isoxazo…

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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	9.34	-16.11	1	7	0	84	439.585	7	↓ MOL2 SDF SMILES Flexibase

21533259

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Popular Name: (3R)-1-(3-ethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[(5-methyl-2-furyl)methyl]piperidine-3-carboxamide (3R)-1-(3-ethylisoxazolo[4,5-e]p…

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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)	1.90	5.69	-14.42	1	8	0	97	369.425	5	↓ MOL2 SDF SMILES Flexibase

21533262

Analogs

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Popular Name: (3S)-1-(3-ethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[(5-methyl-2-furyl)methyl]piperidine-3-carboxamide (3S)-1-(3-ethylisoxazolo[4,5-e]p…

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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)	1.90	5.73	-14.79	1	8	0	97	369.425	5	↓ MOL2 SDF SMILES Flexibase

21533264

Analogs

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Popular Name: (3R)-1-(3-ethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carbox (3R)-1-(3-ethylisoxazolo[4,5-e]p…

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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)	2.85	7.79	-14.74	1	7	0	84	411.531	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86740
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 = 86740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "86740"        

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