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ZINC Item

Suppliers, Protomers, & Similar Substances

53926805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-[(5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	9.27	-36.33	1	3	1	35	250.362	4	↓ MOL2 SDF SMILES Flexibase

53926807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-[(5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	8.86	-38.01	1	3	1	35	250.362	4	↓ MOL2 SDF SMILES Flexibase

53926810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-[(5-m…

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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)	2.86	9.83	-38.97	1	3	1	35	264.389	5	↓ MOL2 SDF SMILES Flexibase

53926811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl-[(5-m…

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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)	2.86	9.52	-42.3	1	3	1	35	264.389	5	↓ MOL2 SDF SMILES Flexibase

53926813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl-[(5-m…

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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)	2.86	9.53	-42.46	1	3	1	35	264.389	5	↓ MOL2 SDF SMILES Flexibase

53926816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl-[(5-m…

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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)	2.86	9.72	-38.81	1	3	1	35	264.389	5	↓ MOL2 SDF SMILES Flexibase

53926818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-[(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)	3.42	10.57	-39.18	1	3	1	35	278.416	6	↓ MOL2 SDF SMILES Flexibase

53926819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-[(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)	3.42	10.28	-42.64	1	3	1	35	278.416	6	↓ MOL2 SDF SMILES Flexibase

53926822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[(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)	3.42	10.36	-42.27	1	3	1	35	278.416	6	↓ MOL2 SDF SMILES Flexibase

53926824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-[(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)	3.42	10.76	-34.94	1	3	1	35	278.416	6	↓ MOL2 SDF SMILES Flexibase

53926827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[methyl-…

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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)	3.51	10.67	-37.33	1	3	1	35	292.443	5	↓ MOL2 SDF SMILES Flexibase

53926828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[methyl-…

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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)	3.51	10.37	-42.59	1	3	1	35	292.443	5	↓ MOL2 SDF SMILES Flexibase

53926838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[2-furylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[2-furylmethyl(methyl…

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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)	1.96	8.37	-38.53	1	3	1	35	236.335	4	↓ MOL2 SDF SMILES Flexibase

53926840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[2-furylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[2-furylmethyl(methyl…

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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)	1.96	8.06	-41.79	1	3	1	35	236.335	4	↓ MOL2 SDF SMILES Flexibase

53926843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[2-furylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[2-furylmethyl(methyl…

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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)	1.96	8.33	-34.26	1	3	1	35	236.335	4	↓ MOL2 SDF SMILES Flexibase

53926845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[2-furylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[2-furylmethyl(methyl…

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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)	1.96	8.25	-38.47	1	3	1	35	236.335	4	↓ MOL2 SDF SMILES Flexibase

53926847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[2-furylmethyl(methyl)amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[2-furylmethy…

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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)	2.64	9.01	-38.94	1	3	1	35	250.362	5	↓ MOL2 SDF SMILES Flexibase

53926849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[2-furylmethyl(methyl)amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[2-furylmethy…

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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)	2.64	8.7	-42.13	1	3	1	35	250.362	5	↓ MOL2 SDF SMILES Flexibase

53926850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[2-furylmethyl(methyl)amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[2-furylmethy…

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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)	2.64	8.79	-41.84	1	3	1	35	250.362	5	↓ MOL2 SDF SMILES Flexibase

53926852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[2-furylmethyl(methyl)amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[2-furylmethy…

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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)	2.64	8.89	-38.84	1	3	1	35	250.362	5	↓ MOL2 SDF SMILES Flexibase

53926854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[2-furylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[2-furylmethyl(methyl…

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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)	3.20	9.76	-39.21	1	3	1	35	264.389	6	↓ MOL2 SDF SMILES Flexibase

53926856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[2-furylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[2-furylmethyl(methyl…

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Activity (Go SEA)

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)	3.20	9.46	-42.54	1	3	1	35	264.389	6	↓ MOL2 SDF SMILES Flexibase

53926858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[2-furylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[2-furylmethyl(methyl…

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Activity (Go SEA)

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)	3.20	9.47	-42.62	1	3	1	35	264.389	6	↓ MOL2 SDF SMILES Flexibase

53926860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[2-furylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[2-furylmethyl(methyl…

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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)	3.20	9.65	-39.08	1	3	1	35	264.389	6	↓ MOL2 SDF SMILES Flexibase

53926862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[2-furylmethyl(methyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[2-furyl…

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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)	3.28	9.87	-37.18	1	3	1	35	278.416	5	↓ MOL2 SDF SMILES Flexibase

53926863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[2-furylmethyl(methyl)amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[2-furyl…

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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)	3.28	9.54	-40.96	1	3	1	35	278.416	5	↓ MOL2 SDF SMILES Flexibase

53926865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[2-furylmethyl(methyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[2-furyl…

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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)	3.28	9.48	-42.99	1	3	1	35	278.416	5	↓ MOL2 SDF SMILES Flexibase

53926868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[2-furylmethyl(methyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[2-furyl…

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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)	3.28	9.95	-35.6	1	3	1	35	278.416	5	↓ MOL2 SDF SMILES Flexibase

53930375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[ethyl(2-furylmethyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[ethyl(2-furylmethyl)…

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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)	2.33	9.2	-34.23	1	3	1	35	250.362	5	↓ MOL2 SDF SMILES Flexibase

53930377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[ethyl(2-furylmethyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[ethyl(2-furylmethyl)…

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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)	2.33	8.92	-34.78	1	3	1	35	250.362	5	↓ MOL2 SDF SMILES Flexibase

53930379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[ethyl(2-furylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[ethyl(2-fury…

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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)	3.02	9.84	-34.62	1	3	1	35	264.389	6	↓ MOL2 SDF SMILES Flexibase

53930381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[ethyl(2-furylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[ethyl(2-fury…

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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)	3.02	9.47	-36.45	1	3	1	35	264.389	6	↓ MOL2 SDF SMILES Flexibase

53930383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[ethyl(2-furylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[ethyl(2-fury…

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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)	3.02	8.79	-39.6	1	3	1	35	264.389	6	↓ MOL2 SDF SMILES Flexibase

53930385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[ethyl(2-furylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[ethyl(2-fury…

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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)	3.02	9.27	-36.36	1	3	1	35	264.389	6	↓ MOL2 SDF SMILES Flexibase

53930386

Analogs

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Popular Name: (2S,4R)-2-[[ethyl(2-furylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[ethyl(2-furylmethyl)…

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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)	3.58	10.6	-34.85	1	3	1	35	278.416	7	↓ MOL2 SDF SMILES Flexibase

53930389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[ethyl(2-furylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[ethyl(2-furylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.58	10.24	-36.74	1	3	1	35	278.416	7	↓ MOL2 SDF SMILES Flexibase

53930390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[ethyl(2-furylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[ethyl(2-furylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.58	10.09	-37.58	1	3	1	35	278.416	7	↓ MOL2 SDF SMILES Flexibase

53930392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[ethyl(2-furylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[ethyl(2-furylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.58	10.05	-37.12	1	3	1	35	278.416	7	↓ MOL2 SDF SMILES Flexibase

53930394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[ethyl(2-furylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[ethyl(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.66	10.59	-35.35	1	3	1	35	292.443	6	↓ MOL2 SDF SMILES Flexibase

53930396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[ethyl(2-furylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[ethyl(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.66	9.96	-40.59	1	3	1	35	292.443	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116054
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 = 116054 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116054&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": "116054"        

    });
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