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ZINC Item

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59815781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[(1S)-1-phenylethyl]piperazine-2, (3R,6R)-6-(3-aminopropyl)-1-[(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)	1.29	4.57	-57.94	5	7	1	107	412.51	8	↓ MOL2 SDF SMILES Flexibase

59815786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[(1R)-1-phenylethyl]piperazine-2, (3R,6R)-6-(3-aminopropyl)-1-[(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)	1.29	4.54	-57.03	5	7	1	107	412.51	8	↓ MOL2 SDF SMILES Flexibase

59815791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[(1S)-1-phenylethyl]piperazine-2, (3S,6R)-6-(3-aminopropyl)-1-[(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)	1.29	4.47	-54.87	5	7	1	107	412.51	8	↓ MOL2 SDF SMILES Flexibase

59815800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[(1R)-1-phenylethyl]piperazine-2, (3S,6R)-6-(3-aminopropyl)-1-[(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)	1.29	5.19	-54.92	5	7	1	107	412.51	8	↓ MOL2 SDF SMILES Flexibase

59815877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(3-aminopropyl)-3-benzyl-1-[(4-hydroxy-3-methoxy-phenyl)methyl]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)	0.49	4.21	-57.9	5	7	1	107	398.483	8	↓ MOL2 SDF SMILES Flexibase

59815881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-(3-aminopropyl)-3-benzyl-1-[(4-hydroxy-3-methoxy-phenyl)methyl]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)	0.49	3.88	-62.13	5	7	1	107	398.483	8	↓ MOL2 SDF SMILES Flexibase

59815884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-3-benzyl-1-[(4-hydroxy-3-methoxy-phenyl)methyl]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)	0.49	4.23	-55.86	5	7	1	107	398.483	8	↓ MOL2 SDF SMILES Flexibase

59815889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-(3-aminopropyl)-3-benzyl-1-[(4-hydroxy-3-methoxy-phenyl)methyl]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)	0.49	3.99	-63.4	5	7	1	107	398.483	8	↓ MOL2 SDF SMILES Flexibase

59815952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[(4-iodophenyl)methyl]piperazine- (3R,6R)-6-(3-aminopropyl)-1-[(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)	1.58	5.32	-59.26	5	7	1	107	524.379	8	↓ MOL2 SDF SMILES Flexibase

59815961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[(4-iodophenyl)methyl]piperazine- (3R,6S)-6-(3-aminopropyl)-1-[(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)	1.58	4.98	-62.76	5	7	1	107	524.379	8	↓ MOL2 SDF SMILES Flexibase

59815965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[(4-iodophenyl)methyl]piperazine- (3S,6R)-6-(3-aminopropyl)-1-[(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)	1.58	5.34	-56.65	5	7	1	107	524.379	8	↓ MOL2 SDF SMILES Flexibase

59815972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[(4-iodophenyl)methyl]piperazine- (3S,6S)-6-(3-aminopropyl)-1-[(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)	1.58	5.09	-64.83	5	7	1	107	524.379	8	↓ MOL2 SDF SMILES Flexibase

59815993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-6-[4-(methylamino)butyl]-3-[(1S)-1-phenylethyl]pipera (3R,6R)-1-[(4-hydroxy-3-methoxy-…

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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)	2.78	7.23	-51.66	4	7	1	95	440.564	10	↓ MOL2 SDF SMILES Flexibase

59815997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-6-[4-(methylamino)butyl]-3-[(1R)-1-phenylethyl]pipera (3R,6R)-1-[(4-hydroxy-3-methoxy-…

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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)	2.78	7.2	-50.85	4	7	1	95	440.564	10	↓ MOL2 SDF SMILES Flexibase

59816003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-6-[4-(methylamino)butyl]-3-[(1S)-1-phenylethyl]pipera (3S,6R)-1-[(4-hydroxy-3-methoxy-…

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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)	2.78	7.12	-48.84	4	7	1	95	440.564	10	↓ MOL2 SDF SMILES Flexibase

59816008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-6-[4-(methylamino)butyl]-3-[(1R)-1-phenylethyl]pipera (3S,6R)-1-[(4-hydroxy-3-methoxy-…

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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)	2.78	7.85	-48.82	4	7	1	95	440.564	10	↓ MOL2 SDF SMILES Flexibase

59816036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(3-aminopropyl)-3-benzyl-1-[(3,4-dihydroxyphenyl)methyl]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)	0.18	2.16	-56.29	6	7	1	118	384.456	7	↓ MOL2 SDF SMILES Flexibase

59816039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3-aminopropyl)-3-benzyl-1-[(3,4-dihydroxyphenyl)methyl]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)	0.18	2.09	-53.85	6	7	1	118	384.456	7	↓ MOL2 SDF SMILES Flexibase

59816043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-(3-aminopropyl)-3-benzyl-1-[(3,4-dihydroxyphenyl)methyl]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)	0.18	1.82	-61.66	6	7	1	118	384.456	7	↓ MOL2 SDF SMILES Flexibase

59816049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-(3-aminopropyl)-3-benzyl-1-[(3,4-dihydroxyphenyl)methyl]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)	0.18	1.92	-62.87	6	7	1	118	384.456	7	↓ MOL2 SDF SMILES Flexibase

59816256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(4-aminobutyl)-1-[(3,4-dihydroxyphenyl)methyl]-3-[(1S)-1-phenylethyl]piperazine-2,5-dione (3R,6R)-6-(4-aminobutyl)-1-[(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)	1.49	3.29	-54.97	6	7	1	118	412.51	8	↓ MOL2 SDF SMILES Flexibase

59816261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(4-aminobutyl)-1-[(3,4-dihydroxyphenyl)methyl]-3-[(1R)-1-phenylethyl]piperazine-2,5-dione (3R,6R)-6-(4-aminobutyl)-1-[(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)	1.49	3.26	-54.23	6	7	1	118	412.51	8	↓ MOL2 SDF SMILES Flexibase

59816265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(4-aminobutyl)-1-[(3,4-dihydroxyphenyl)methyl]-3-[(1S)-1-phenylethyl]piperazine-2,5-dione (3S,6R)-6-(4-aminobutyl)-1-[(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)	1.49	3.19	-52.3	6	7	1	118	412.51	8	↓ MOL2 SDF SMILES Flexibase

59816271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(4-aminobutyl)-1-[(3,4-dihydroxyphenyl)methyl]-3-[(1R)-1-phenylethyl]piperazine-2,5-dione (3S,6R)-6-(4-aminobutyl)-1-[(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)	1.49	3.91	-52.33	6	7	1	118	412.51	8	↓ MOL2 SDF SMILES Flexibase

59816580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(4-aminobutyl)-3-[(4-fluorophenyl)methyl]-1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperazine (3R,6R)-6-(4-aminobutyl)-3-[(4-f…

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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)	1.16	5.06	-58.12	5	7	1	107	430.5	9	↓ MOL2 SDF SMILES Flexibase

59816584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-(4-aminobutyl)-3-[(4-fluorophenyl)methyl]-1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperazine (3R,6S)-6-(4-aminobutyl)-3-[(4-f…

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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)	1.16	4.73	-59.48	5	7	1	107	430.5	9	↓ MOL2 SDF SMILES Flexibase

59816588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(4-aminobutyl)-3-[(4-fluorophenyl)methyl]-1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperazine (3S,6R)-6-(4-aminobutyl)-3-[(4-f…

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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)	1.16	5.09	-55.91	5	7	1	107	430.5	9	↓ MOL2 SDF SMILES Flexibase

59816592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-(4-aminobutyl)-3-[(4-fluorophenyl)methyl]-1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperazine (3S,6S)-6-(4-aminobutyl)-3-[(4-f…

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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)	1.16	4.85	-61.15	5	7	1	107	430.5	9	↓ MOL2 SDF SMILES Flexibase

59816703

Analogs

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Popular Name: (3R,6R)-6-(2-aminoethyl)-3-[(3-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (3R,6R)-6-(2-aminoethyl)-3-[(3-h…

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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)	-0.10	0.6	-59.94	6	7	1	118	370.429	6	↓ MOL2 SDF SMILES Flexibase

59816706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(2-aminoethyl)-3-[(3-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (3S,6R)-6-(2-aminoethyl)-3-[(3-h…

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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)	-0.10	0.51	-58.41	6	7	1	118	370.429	6	↓ MOL2 SDF SMILES Flexibase

59816710

Analogs

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Popular Name: (3R,6S)-6-(2-aminoethyl)-3-[(3-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (3R,6S)-6-(2-aminoethyl)-3-[(3-h…

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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)	-0.10	0.21	-63.43	6	7	1	118	370.429	6	↓ MOL2 SDF SMILES Flexibase

59816714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-(2-aminoethyl)-3-[(3-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (3S,6S)-6-(2-aminoethyl)-3-[(3-h…

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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)	-0.10	0.32	-65.45	6	7	1	118	370.429	6	↓ MOL2 SDF SMILES Flexibase

59816768

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Popular Name: (3R,6R)-1-[(3,4-dihydroxyphenyl)methyl]-3-[(4-iodophenyl)methyl]-6-[4-(methylamino)butyl]piperazine- (3R,6R)-1-[(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)	2.75	5.7	-53.65	5	7	1	106	538.406	9	↓ MOL2 SDF SMILES Flexibase

59816774

Analogs

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Popular Name: (3R,6S)-1-[(3,4-dihydroxyphenyl)methyl]-3-[(4-iodophenyl)methyl]-6-[4-(methylamino)butyl]piperazine- (3R,6S)-1-[(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)	2.75	5.82	-51.03	5	7	1	106	538.406	9	↓ MOL2 SDF SMILES Flexibase

59816780

Analogs

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Popular Name: (3S,6R)-1-[(3,4-dihydroxyphenyl)methyl]-3-[(4-iodophenyl)methyl]-6-[4-(methylamino)butyl]piperazine- (3S,6R)-1-[(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)	2.75	5.92	-49.34	5	7	1	106	538.406	9	↓ MOL2 SDF SMILES Flexibase

59816783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-1-[(3,4-dihydroxyphenyl)methyl]-3-[(4-iodophenyl)methyl]-6-[4-(methylamino)butyl]piperazine- (3S,6S)-1-[(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)	2.75	5.92	-53.16	5	7	1	106	538.406	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 195813
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 = 195813 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=195813&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": "195813"        

    });
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