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ZINC Item

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59815722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-(chloromethyl)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]piperazine-2,5-d (3S,6R)-3-(chloromethyl)-6-[(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)	1.50	3.5	-16.36	3	7	0	103	392.839	6	↓ MOL2 SDF SMILES Flexibase

59815727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-3-(chloromethyl)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]piperazine-2,5-d (3S,6S)-3-(chloromethyl)-6-[(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)	1.50	3.22	-13.73	3	7	0	103	392.839	6	↓ MOL2 SDF SMILES Flexibase

59815732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-3-(chloromethyl)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]piperazine-2,5-d (3R,6R)-3-(chloromethyl)-6-[(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)	1.50	3.15	-13.42	3	7	0	103	392.839	6	↓ MOL2 SDF SMILES Flexibase

59815736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-(chloromethyl)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]piperazine-2,5-d (3R,6S)-3-(chloromethyl)-6-[(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)	1.50	3.27	-14.03	3	7	0	103	392.839	6	↓ MOL2 SDF SMILES Flexibase

59815805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-(chloromethyl)-6-[(3,4-dihydroxyphenyl)methyl]-1-(2-furylmethyl)piperazine-2,5-dione (3S,6R)-3-(chloromethyl)-6-[(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)	0.70	1.88	-16.22	3	7	0	103	364.785	5	↓ MOL2 SDF SMILES Flexibase

59815810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-3-(chloromethyl)-6-[(3,4-dihydroxyphenyl)methyl]-1-(2-furylmethyl)piperazine-2,5-dione (3S,6S)-3-(chloromethyl)-6-[(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)	0.70	1.62	-13.63	3	7	0	103	364.785	5	↓ MOL2 SDF SMILES Flexibase

59815813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-3-(chloromethyl)-6-[(3,4-dihydroxyphenyl)methyl]-1-(2-furylmethyl)piperazine-2,5-dione (3R,6R)-3-(chloromethyl)-6-[(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)	0.70	1.56	-13.37	3	7	0	103	364.785	5	↓ MOL2 SDF SMILES Flexibase

59815817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-(chloromethyl)-6-[(3,4-dihydroxyphenyl)methyl]-1-(2-furylmethyl)piperazine-2,5-dione (3R,6S)-3-(chloromethyl)-6-[(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)	0.70	1.67	-14.01	3	7	0	103	364.785	5	↓ MOL2 SDF SMILES Flexibase

59815894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-(2-ethylsulfanylethyl)-1-(2-furylmethyl)piperazine-2,5-dio (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	1.27	4.19	-16.85	3	7	0	103	404.488	8	↓ MOL2 SDF SMILES Flexibase

59815899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-(2-ethylsulfanylethyl)-1-(2-furylmethyl)piperazine-2,5-dio (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	1.27	3.86	-14.9	3	7	0	103	404.488	8	↓ MOL2 SDF SMILES Flexibase

59815904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-(2-ethylsulfanylethyl)-1-(2-furylmethyl)piperazine-2,5-dio (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	1.27	3.89	-15.27	3	7	0	103	404.488	8	↓ MOL2 SDF SMILES Flexibase

59815908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-(2-ethylsulfanylethyl)-1-(2-furylmethyl)piperazine-2,5-dio (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	1.27	3.97	-15.39	3	7	0	103	404.488	8	↓ MOL2 SDF SMILES Flexibase

59815912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)pi (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	1.49	4.77	-17.37	3	7	0	103	418.515	7	↓ MOL2 SDF SMILES Flexibase

59815916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)pi (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	1.49	4.49	-15.78	3	7	0	103	418.515	7	↓ MOL2 SDF SMILES Flexibase

59815921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)pi (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	1.49	4.43	-15.42	3	7	0	103	418.515	7	↓ MOL2 SDF SMILES Flexibase

59815925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)pi (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	1.49	4.56	-15.99	3	7	0	103	418.515	7	↓ MOL2 SDF SMILES Flexibase

59816013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-1-[(5-bromo-2-furyl)methyl]-3-butyl-6-[(3,4-dihydroxyphenyl)methyl]piperazine-2,5-dione (3R,6R)-1-[(5-bromo-2-furyl)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)	2.97	4.38	-16.52	3	7	0	103	451.317	7	↓ MOL2 SDF SMILES Flexibase

59816018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-1-[(5-bromo-2-furyl)methyl]-3-butyl-6-[(3,4-dihydroxyphenyl)methyl]piperazine-2,5-dione (3S,6R)-1-[(5-bromo-2-furyl)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)	2.97	4.04	-14.1	3	7	0	103	451.317	7	↓ MOL2 SDF SMILES Flexibase

59816023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-1-[(5-bromo-2-furyl)methyl]-3-butyl-6-[(3,4-dihydroxyphenyl)methyl]piperazine-2,5-dione (3R,6S)-1-[(5-bromo-2-furyl)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)	2.97	4.06	-14.44	3	7	0	103	451.317	7	↓ MOL2 SDF SMILES Flexibase

59816029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-1-[(5-bromo-2-furyl)methyl]-3-butyl-6-[(3,4-dihydroxyphenyl)methyl]piperazine-2,5-dione (3S,6S)-1-[(5-bromo-2-furyl)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)	2.97	4.15	-14.72	3	7	0	103	451.317	7	↓ MOL2 SDF SMILES Flexibase

59816144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-hexyl-piperazine-2,5-dione (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	3.84	6.81	-15.64	3	7	0	103	428.529	10	↓ MOL2 SDF SMILES Flexibase

59816148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-hexyl-piperazine-2,5-dione (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	3.84	6.48	-13.47	3	7	0	103	428.529	10	↓ MOL2 SDF SMILES Flexibase

59816151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-hexyl-piperazine-2,5-dione (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	3.84	6.49	-13.72	3	7	0	103	428.529	10	↓ MOL2 SDF SMILES Flexibase

59816156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-hexyl-piperazine-2,5-dione (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	3.84	6.59	-13.95	3	7	0	103	428.529	10	↓ MOL2 SDF SMILES Flexibase

59816197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-1-[(5-bromo-2-furyl)methyl]-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-piperazine-2,5-dione (3R,6R)-1-[(5-bromo-2-furyl)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)	1.91	2.82	-16.67	3	7	0	103	423.263	5	↓ MOL2 SDF SMILES Flexibase

59816202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-1-[(5-bromo-2-furyl)methyl]-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-piperazine-2,5-dione (3S,6R)-1-[(5-bromo-2-furyl)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)	1.91	2.48	-14.24	3	7	0	103	423.263	5	↓ MOL2 SDF SMILES Flexibase

59816207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-1-[(5-bromo-2-furyl)methyl]-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-piperazine-2,5-dione (3R,6S)-1-[(5-bromo-2-furyl)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)	1.91	2.51	-14.58	3	7	0	103	423.263	5	↓ MOL2 SDF SMILES Flexibase

59816216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-1-[(5-bromo-2-furyl)methyl]-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-piperazine-2,5-dione (3S,6S)-1-[(5-bromo-2-furyl)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)	1.91	2.59	-14.84	3	7	0	103	423.263	5	↓ MOL2 SDF SMILES Flexibase

59816220

Analogs

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Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2-furylmethyl)piperazine-2,5-dione (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	0.98	2.08	-15.75	3	7	0	103	344.367	5	↓ MOL2 SDF SMILES Flexibase

59816223

Analogs

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Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2-furylmethyl)piperazine-2,5-dione (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	0.98	1.75	-13.48	3	7	0	103	344.367	5	↓ MOL2 SDF SMILES Flexibase

59816227

Analogs

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Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2-furylmethyl)piperazine-2,5-dione (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	0.98	1.77	-13.79	3	7	0	103	344.367	5	↓ MOL2 SDF SMILES Flexibase

59816231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2-furylmethyl)piperazine-2,5-dione (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	0.98	1.86	-14.02	3	7	0	103	344.367	5	↓ MOL2 SDF SMILES Flexibase

59816310

Analogs

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Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-ethylsulfanylethyl)pip (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	1.87	5.63	-17.28	3	7	0	103	432.542	8	↓ MOL2 SDF SMILES Flexibase

59816315

Analogs

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Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-ethylsulfanylethyl)pip (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	1.87	5.29	-15.27	3	7	0	103	432.542	8	↓ MOL2 SDF SMILES Flexibase

59816320

Analogs

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Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-ethylsulfanylethyl)pip (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	1.87	5.33	-15.51	3	7	0	103	432.542	8	↓ MOL2 SDF SMILES Flexibase

59816327

Analogs

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Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(4,5-dimethyl-2-furyl)methyl]-3-(2-ethylsulfanylethyl)pip (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	1.87	5.42	-15.67	3	7	0	103	432.542	8	↓ MOL2 SDF SMILES Flexibase

59816361

Analogs

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Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)piperaz (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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	4.9	-17.11	3	7	0	103	418.515	8	↓ MOL2 SDF SMILES Flexibase

59816365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)piperaz (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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	4.61	-15.7	3	7	0	103	418.515	8	↓ MOL2 SDF SMILES Flexibase

59816368

Analogs

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Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)piperaz (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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	4.57	-15.2	3	7	0	103	418.515	8	↓ MOL2 SDF SMILES Flexibase

59816375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)piperaz (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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	4.69	-15.87	3	7	0	103	418.515	8	↓ MOL2 SDF SMILES Flexibase

59816458

Analogs

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Popular Name: (3R,6R)-6-benzyl-1-[(5-methyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)piperazine-2,5-dione (3R,6R)-6-benzyl-1-[(5-methyl-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	9.05	-12.97	1	5	0	63	372.49	7	↓ MOL2 SDF SMILES Flexibase

59816462

Analogs

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Popular Name: (3R,6S)-6-benzyl-1-[(5-methyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)piperazine-2,5-dione (3R,6S)-6-benzyl-1-[(5-methyl-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	8.76	-12.26	1	5	0	63	372.49	7	↓ MOL2 SDF SMILES Flexibase

59816467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-benzyl-1-[(5-methyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)piperazine-2,5-dione (3S,6R)-6-benzyl-1-[(5-methyl-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	8.7	-11.9	1	5	0	63	372.49	7	↓ MOL2 SDF SMILES Flexibase

59816472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-benzyl-1-[(5-methyl-2-furyl)methyl]-3-(2-methylsulfanylethyl)piperazine-2,5-dione (3S,6S)-6-benzyl-1-[(5-methyl-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	8.83	-12.53	1	5	0	63	372.49	7	↓ MOL2 SDF SMILES Flexibase

59816530

Analogs

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Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-isobutyl-piperazine-2,5-dione (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	2.54	4.96	-15.55	3	7	0	103	400.475	7	↓ MOL2 SDF SMILES Flexibase

59816535

Analogs

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Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-isobutyl-piperazine-2,5-dione (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	2.54	4.67	-13.77	3	7	0	103	400.475	7	↓ MOL2 SDF SMILES Flexibase

59816537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-isobutyl-piperazine-2,5-dione (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	2.54	4.64	-13.42	3	7	0	103	400.475	7	↓ MOL2 SDF SMILES Flexibase

59816541

Analogs

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Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(5-ethyl-2-furyl)methyl]-3-isobutyl-piperazine-2,5-dione (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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)	2.54	4.78	-13.96	3	7	0	103	400.475	7	↓ MOL2 SDF SMILES Flexibase

59816683

Analogs

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Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-[(5-methyl-2-furyl)methyl]piperazine-2,5-dione (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	1.20	2.9	-16.02	3	7	0	103	358.394	5	↓ MOL2 SDF SMILES Flexibase

59816688

Analogs

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Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-[(5-methyl-2-furyl)methyl]piperazine-2,5-dione (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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)	1.20	2.57	-13.83	3	7	0	103	358.394	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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