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ZINC Item

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21526894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-chlorophenyl)met 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.91	8.6	-15.12	1	6	0	70	411.889	5	↓ MOL2 SDF SMILES Flexibase

21526897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-chlorophenyl)met 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.91	8.59	-16.56	1	6	0	70	411.889	5	↓ MOL2 SDF SMILES Flexibase

21526919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-benzyl-benzamide 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.26	8.08	-16.36	1	6	0	70	377.444	5	↓ MOL2 SDF SMILES Flexibase

21526921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-benzyl-benzamide 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.26	8.09	-14.97	1	6	0	70	377.444	5	↓ MOL2 SDF SMILES Flexibase

21526944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(2-chlorophenyl)met 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.89	8.55	-15.46	1	6	0	70	411.889	5	↓ MOL2 SDF SMILES Flexibase

21526946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(2-chlorophenyl)met 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.89	8.51	-17.14	1	6	0	70	411.889	5	↓ MOL2 SDF SMILES Flexibase

21527002

Analogs

39303475

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-methoxyphenyl)me 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	7.41	-16.14	1	7	0	79	407.47	6	↓ MOL2 SDF SMILES Flexibase

21527005

Analogs

39303475

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-methoxyphenyl)me 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	7.39	-17.49	1	7	0	79	407.47	6	↓ MOL2 SDF SMILES Flexibase

21527012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(p-tolylmethyl)benza 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.71	8.76	-14.92	1	6	0	70	391.471	5	↓ MOL2 SDF SMILES Flexibase

21527014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(p-tolylmethyl)benza 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.71	8.75	-16.38	1	6	0	70	391.471	5	↓ MOL2 SDF SMILES Flexibase

21527060

Analogs

34952177
34952178
34952179
34952180
34952193

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(1R)-1-phenylethyl] 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.82	8.96	-18.9	1	6	0	70	391.471	5	↓ MOL2 SDF SMILES Flexibase

21527062

Analogs

34952177
34952178
34952179
34952180
34952193

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(1S)-1-phenylethyl] 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.82	8.94	-15.59	1	6	0	70	391.471	5	↓ MOL2 SDF SMILES Flexibase

21527064

Analogs

34952177
34952178
34952179
34952180
34952193

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(1R)-1-phenylethyl] 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.82	8.94	-16.98	1	6	0	70	391.471	5	↓ MOL2 SDF SMILES Flexibase

21527067

Analogs

34952177
34952178
34952179
34952180
34952193

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(1S)-1-phenylethyl] 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.82	8.93	-17.08	1	6	0	70	391.471	5	↓ MOL2 SDF SMILES Flexibase

21527114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)me 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.29	7.42	-16.33	1	7	0	79	407.47	6	↓ MOL2 SDF SMILES Flexibase

21527117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)me 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.29	7.39	-17.85	1	7	0	79	407.47	6	↓ MOL2 SDF SMILES Flexibase

21527120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-fluorophenyl)met 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.42	8.16	-15.53	1	6	0	70	395.434	5	↓ MOL2 SDF SMILES Flexibase

21527123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-fluorophenyl)met 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.42	8.14	-16.63	1	6	0	70	395.434	5	↓ MOL2 SDF SMILES Flexibase

21527249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)meth 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	2.04	8.7	-15.07	1	6	0	70	456.34	5	↓ MOL2 SDF SMILES Flexibase

21527252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-bromophenyl)meth 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	2.04	8.69	-16.49	1	6	0	70	456.34	5	↓ MOL2 SDF SMILES Flexibase

21527254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(2-bromophenyl)meth 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	2.02	8.64	-15.31	1	6	0	70	456.34	5	↓ MOL2 SDF SMILES Flexibase

21527255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(2-bromophenyl)meth 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	2.02	8.6	-16.93	1	6	0	70	456.34	5	↓ MOL2 SDF SMILES Flexibase

21527258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(2-ethoxyphenyl)met 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.64	8.42	-16.54	1	7	0	79	421.497	7	↓ MOL2 SDF SMILES Flexibase

21527260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(2-ethoxyphenyl)met 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.64	8.38	-18.16	1	7	0	79	421.497	7	↓ MOL2 SDF SMILES Flexibase

21527263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(o-tolylmethyl)benza 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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	8.8	-14.79	1	6	0	70	391.471	5	↓ MOL2 SDF SMILES Flexibase

21527265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-(o-tolylmethyl)benza 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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	8.76	-16.15	1	6	0	70	391.471	5	↓ MOL2 SDF SMILES Flexibase

21527267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-propoxyphenyl)me 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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	9.12	-15.67	1	7	0	79	435.524	8	↓ MOL2 SDF SMILES Flexibase

21527269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-propoxyphenyl)me 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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	9.11	-16.99	1	7	0	79	435.524	8	↓ MOL2 SDF SMILES Flexibase

21527272

Analogs

39303532

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-isopropoxyphenyl 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	2.05	8.94	-15.98	1	7	0	79	435.524	7	↓ MOL2 SDF SMILES Flexibase

21527275

Analogs

39303532

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-isopropoxyphenyl 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	2.05	8.93	-17.13	1	7	0	79	435.524	7	↓ MOL2 SDF SMILES Flexibase

21527278

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-fluorophenyl)met 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.40	8.16	-15.7	1	6	0	70	395.434	5	↓ MOL2 SDF SMILES Flexibase

21527281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(3-fluorophenyl)met 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.40	8.14	-17.17	1	6	0	70	395.434	5	↓ MOL2 SDF SMILES Flexibase

21527284

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(5-bromo-2-methoxy- 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	2.05	8.09	-16.13	1	7	0	79	486.366	6	↓ MOL2 SDF SMILES Flexibase

21527286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(5-bromo-2-methoxy- 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	2.05	8.11	-19.05	1	7	0	79	486.366	6	↓ MOL2 SDF SMILES Flexibase

21527289

Analogs

39303532

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-ethoxyphenyl)met 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.69	8.33	-15.89	1	7	0	79	421.497	7	↓ MOL2 SDF SMILES Flexibase

21527292

Analogs

39303532

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[(4-ethoxyphenyl)met 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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)	1.69	8.32	-17.3	1	7	0	79	421.497	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 83565
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 = 83565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=83565&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": "83565"        

    });
</script>

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