ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13416137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-3-benzyl-6-sec-butyl-piperazine-2,5-dione (3R,6R)-3-benzyl-6-sec-butyl-pip…

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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)	1.79	4.54	-6.71	2	4	0	58	260.337	4	↓ MOL2 SDF SMILES Flexibase

13416140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-3-benzyl-6-sec-butyl-piperazine-2,5-dione (3R,6R)-3-benzyl-6-sec-butyl-pip…

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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)	1.79	4.58	-6.69	2	4	0	58	260.337	4	↓ MOL2 SDF SMILES Flexibase

13416143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-benzyl-6-sec-butyl-piperazine-2,5-dione (3R,6S)-3-benzyl-6-sec-butyl-pip…

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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)	1.79	4.7	-6.98	2	4	0	58	260.337	4	↓ MOL2 SDF SMILES Flexibase

13416146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-benzyl-6-sec-butyl-piperazine-2,5-dione (3R,6S)-3-benzyl-6-sec-butyl-pip…

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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)	1.79	4.4	-6.6	2	4	0	58	260.337	4	↓ MOL2 SDF SMILES Flexibase

13416310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-benzyl-6-isobutyl-piperazine-2,5-dione (3R,6S)-3-benzyl-6-isobutyl-pipe…

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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	4.36	-6.66	2	4	0	58	260.337	4	↓ MOL2 SDF SMILES Flexibase

13416313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-benzyl-6-isobutyl-piperazine-2,5-dione (3S,6R)-3-benzyl-6-isobutyl-pipe…

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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	4.4	-6.83	2	4	0	58	260.337	4	↓ MOL2 SDF SMILES Flexibase

13429285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-3-[(4-hydroxyphenyl)methyl]-6-isobutyl-piperazine-2,5-dione (3R,6R)-3-[(4-hydroxyphenyl)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)	1.34	1.67	-8.93	3	5	0	78	276.336	4	↓ MOL2 SDF SMILES Flexibase

13429287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-[(4-hydroxyphenyl)methyl]-6-isobutyl-piperazine-2,5-dione (3R,6S)-3-[(4-hydroxyphenyl)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)	1.34	1.56	-8.68	3	5	0	78	276.336	4	↓ MOL2 SDF SMILES Flexibase

13429289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-[(4-hydroxyphenyl)methyl]-6-isobutyl-piperazine-2,5-dione (3S,6R)-3-[(4-hydroxyphenyl)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)	1.34	1.55	-8.68	3	5	0	78	276.336	4	↓ MOL2 SDF SMILES Flexibase

13429291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-isobutyl-piperazine-2,5-dione (3S,6S)-3-[(4-hydroxyphenyl)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)	1.34	1.68	-8.94	3	5	0	78	276.336	4	↓ MOL2 SDF SMILES Flexibase

13430281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (3R,6S)-3-(hydroxymethyl)-6-[(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)	-0.95	-3.94	-11.44	4	6	0	99	250.254	3	↓ MOL2 SDF SMILES Flexibase

13430283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (3S,6R)-3-(hydroxymethyl)-6-[(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)	-0.95	-3.95	-11.43	4	6	0	99	250.254	3	↓ MOL2 SDF SMILES Flexibase

59815693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(3-aminopropyl)-3-[(1S)-1-phenylethyl]-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-di (3R,6R)-6-(3-aminopropyl)-3-[(1S…

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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)	-1.46	-2.8	-55.33	7	8	1	138	394.492	10	↓ MOL2 SDF SMILES Flexibase

59815697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(3-aminopropyl)-3-[(1R)-1-phenylethyl]-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-di (3R,6R)-6-(3-aminopropyl)-3-[(1R…

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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)	-1.46	-2.82	-54.47	7	8	1	138	394.492	10	↓ MOL2 SDF SMILES Flexibase

59815702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-3-[(1S)-1-phenylethyl]-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-di (3S,6R)-6-(3-aminopropyl)-3-[(1S…

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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)	-1.46	-2.79	-52.57	7	8	1	138	394.492	10	↓ MOL2 SDF SMILES Flexibase

59815709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-3-[(1R)-1-phenylethyl]-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-di (3S,6R)-6-(3-aminopropyl)-3-[(1R…

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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)	-1.46	-2.06	-52.79	7	8	1	138	394.492	10	↓ MOL2 SDF SMILES Flexibase

59815822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2,3-dibromo-4-[(2R,5R)-2-[(3,4-dihydroxyphenyl)methyl]-5-isobutyl-3,6-dioxo-piperazin-1-yl]b (2R,3S)-2,3-dibromo-4-[(2R,5R)-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)	1.79	4.78	-45.73	3	8	-1	130	535.209	8	↓ MOL2 SDF SMILES Flexibase

59815826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2,3-dibromo-4-[(2R,5S)-2-[(3,4-dihydroxyphenyl)methyl]-5-isobutyl-3,6-dioxo-piperazin-1-yl]b (2R,3S)-2,3-dibromo-4-[(2R,5S)-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)	1.79	4.42	-44.11	3	8	-1	130	535.209	8	↓ MOL2 SDF SMILES Flexibase

59815830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2,3-dibromo-4-[(2S,5R)-2-[(3,4-dihydroxyphenyl)methyl]-5-isobutyl-3,6-dioxo-piperazin-1-yl]b (2R,3S)-2,3-dibromo-4-[(2S,5R)-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)	1.79	4.5	-45.21	3	8	-1	130	535.209	8	↓ MOL2 SDF SMILES Flexibase

59815835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2,3-dibromo-4-[(2S,5S)-2-[(3,4-dihydroxyphenyl)methyl]-5-isobutyl-3,6-dioxo-piperazin-1-yl]b (2R,3S)-2,3-dibromo-4-[(2S,5S)-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)	1.79	4.59	-45.89	3	8	-1	130	535.209	8	↓ MOL2 SDF SMILES Flexibase

59815932

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-2.21	-2.05	-65.98	6	8	1	135	322.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.21	-2.66	-19.02	5	8	0	133	321.333	5	↓ MOL2 SDF SMILES Flexibase

59815934

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-2.21	-2.25	-60.9	6	8	1	135	322.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.21	-2.69	-15.56	5	8	0	133	321.333	5	↓ MOL2 SDF SMILES Flexibase

59815939

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-2.21	-2.4	-57.4	6	8	1	135	322.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.21	-2.66	-14.06	5	8	0	133	321.333	5	↓ MOL2 SDF SMILES Flexibase

59815949

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-2.21	-2.16	-60.58	6	8	1	135	322.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.21	-2.53	-15.5	5	8	0	133	321.333	5	↓ MOL2 SDF SMILES Flexibase

59816294

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-0.35	-0.16	-18.02	4	8	0	127	364.398	6	↓ MOL2 SDF SMILES Flexibase

59816299

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-0.35	-0.71	-15.42	4	8	0	127	364.398	6	↓ MOL2 SDF SMILES Flexibase

59816302

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-0.35	0.67	-18.8	4	8	0	127	364.398	6	↓ MOL2 SDF SMILES Flexibase

59816307

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	-0.35	0.76	-18.91	4	8	0	127	364.398	6	↓ MOL2 SDF SMILES Flexibase

59816332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-1-yl]butanoic 4-[(2R)-2-[(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)	-0.76	0.39	-55.08	3	8	-1	130	321.309	6	↓ MOL2 SDF SMILES Flexibase

59816334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-1-yl]butanoic 4-[(2S)-2-[(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)	-0.76	0.77	-58.6	3	8	-1	130	321.309	6	↓ MOL2 SDF SMILES Flexibase

59816424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(3-aminopropyl)-3-[(4-iodophenyl)methyl]-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5- (3R,6R)-6-(3-aminopropyl)-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)	-1.18	-2.04	-56.29	7	8	1	138	506.361	10	↓ MOL2 SDF SMILES Flexibase

59816430

Analogs

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Popular Name: (3S,6R)-6-(3-aminopropyl)-3-[(4-iodophenyl)methyl]-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5- (3S,6R)-6-(3-aminopropyl)-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)	-1.18	-2	-53.67	7	8	1	138	506.361	10	↓ MOL2 SDF SMILES Flexibase

59816433

Analogs

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Popular Name: (3R,6S)-6-(3-aminopropyl)-3-[(4-iodophenyl)methyl]-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5- (3R,6S)-6-(3-aminopropyl)-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)	-1.18	-2.13	-54.15	7	8	1	138	506.361	10	↓ MOL2 SDF SMILES Flexibase

59816438

Analogs

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Popular Name: (3S,6S)-6-(3-aminopropyl)-3-[(4-iodophenyl)methyl]-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5- (3S,6S)-6-(3-aminopropyl)-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)	-1.18	-2.03	-56.91	7	8	1	138	506.361	10	↓ MOL2 SDF SMILES Flexibase

59816632

Analogs

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Popular Name: 4-[(2R,5R)-2-[(3,4-dihydroxyphenyl)methyl]-5-(2-methylsulfanylethyl)-3,6-dioxo-piperazin-1-yl]butano 4-[(2R,5R)-2-[(3,4-dihydroxyphen…

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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)	0.02	3.64	-55.63	3	8	-1	130	395.457	9	↓ MOL2 SDF SMILES Flexibase

59816635

Analogs

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Popular Name: 4-[(2R,5S)-2-[(3,4-dihydroxyphenyl)methyl]-5-(2-methylsulfanylethyl)-3,6-dioxo-piperazin-1-yl]butano 4-[(2R,5S)-2-[(3,4-dihydroxyphen…

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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)	0.02	3.3	-54.93	3	8	-1	130	395.457	9	↓ MOL2 SDF SMILES Flexibase

59816641

Analogs

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Popular Name: 4-[(2S,5R)-2-[(3,4-dihydroxyphenyl)methyl]-5-(2-methylsulfanylethyl)-3,6-dioxo-piperazin-1-yl]butano 4-[(2S,5R)-2-[(3,4-dihydroxyphen…

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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)	0.02	3.43	-54.86	3	8	-1	130	395.457	9	↓ MOL2 SDF SMILES Flexibase

59816644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S,5S)-2-[(3,4-dihydroxyphenyl)methyl]-5-(2-methylsulfanylethyl)-3,6-dioxo-piperazin-1-yl]butano 4-[(2S,5S)-2-[(3,4-dihydroxyphen…

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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)	0.02	3.51	-56.5	3	8	-1	130	395.457	9	↓ MOL2 SDF SMILES Flexibase

59816650

Analogs

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Popular Name: (3R,6R)-1-acetonyl-6-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]-3-propyl-piperazine-2,5-dione (3R,6R)-1-acetonyl-6-[(R)-(3,4-d…

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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)	-0.57	-0.66	-14.64	4	8	0	127	350.371	6	↓ MOL2 SDF SMILES Flexibase

59816654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-1-acetonyl-6-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]-3-propyl-piperazine-2,5-dione (3S,6R)-1-acetonyl-6-[(R)-(3,4-d…

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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)	-0.57	-1.21	-15.66	4	8	0	127	350.371	6	↓ MOL2 SDF SMILES Flexibase

59816658

Analogs

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Popular Name: (3R,6S)-1-acetonyl-6-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]-3-propyl-piperazine-2,5-dione (3R,6S)-1-acetonyl-6-[(R)-(3,4-d…

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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)	-0.57	0.2	-19.07	4	8	0	127	350.371	6	↓ MOL2 SDF SMILES Flexibase

59816662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-1-acetonyl-6-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]-3-propyl-piperazine-2,5-dione (3S,6S)-1-acetonyl-6-[(R)-(3,4-d…

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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)	-0.57	0.25	-19.13	4	8	0	127	350.371	6	↓ MOL2 SDF SMILES Flexibase

59816736

Analogs

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Popular Name: (3R,6R)-6-(3-aminopropyl)-3-benzyl-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-dione (3R,6R)-6-(3-aminopropyl)-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)	-2.26	-3.14	-55.08	7	8	1	138	380.465	10	↓ MOL2 SDF SMILES Flexibase

59816744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-3-benzyl-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-dione (3S,6R)-6-(3-aminopropyl)-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)	-2.26	-3.11	-52.83	7	8	1	138	380.465	10	↓ MOL2 SDF SMILES Flexibase

59816745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-(3-aminopropyl)-3-benzyl-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-dione (3R,6S)-6-(3-aminopropyl)-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)	-2.26	-3.23	-53.73	7	8	1	138	380.465	10	↓ MOL2 SDF SMILES Flexibase

59816749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-(3-aminopropyl)-3-benzyl-1-[(3S,4R)-3,4,5-trihydroxypentyl]piperazine-2,5-dione (3S,6S)-6-(3-aminopropyl)-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)	-2.26	-3.13	-55.73	7	8	1	138	380.465	10	↓ MOL2 SDF SMILES Flexibase

59816828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-1-acetonyl-6-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]-3-(2-methylsulfanylethyl)piperazine- (3R,6R)-1-acetonyl-6-[(R)-(3,4-d…

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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)	-1.21	-0.21	-15.88	4	8	0	127	382.438	7	↓ MOL2 SDF SMILES Flexibase

59816829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-1-acetonyl-6-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]-3-(2-methylsulfanylethyl)piperazine- (3R,6S)-1-acetonyl-6-[(R)-(3,4-d…

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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)	-1.21	0.49	-20.54	4	8	0	127	382.438	7	↓ MOL2 SDF SMILES Flexibase

59816833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-1-acetonyl-6-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]-3-(2-methylsulfanylethyl)piperazine- (3S,6R)-1-acetonyl-6-[(R)-(3,4-d…

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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)	-1.21	-0.77	-17.98	4	8	0	127	382.438	7	↓ MOL2 SDF SMILES Flexibase

59816835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-1-acetonyl-6-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]-3-(2-methylsulfanylethyl)piperazine- (3S,6S)-1-acetonyl-6-[(R)-(3,4-d…

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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)	-1.21	0.54	-21.5	4	8	0	127	382.438	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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