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ZINC Item

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55086429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-amino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-[[(2S)-tetrahy…

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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)	0.44	1.47	-39.06	4	4	1	66	227.328	3	↓ MOL2 SDF SMILES Flexibase

55086431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-amino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,2R)-2-amino-N-[[(2S)-tetrahy…

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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)	0.44	1.59	-36.4	4	4	1	66	227.328	3	↓ MOL2 SDF SMILES Flexibase

55086434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-amino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,2S)-2-amino-N-[[(2S)-tetrahy…

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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)	0.44	1.59	-35.24	4	4	1	66	227.328	3	↓ MOL2 SDF SMILES Flexibase

55086435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-amino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,2R)-2-amino-N-[[(2S)-tetrahy…

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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)	0.44	1.46	-37.45	4	4	1	66	227.328	3	↓ MOL2 SDF SMILES Flexibase

55086437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-amino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,3R)-3-amino-N-[[(2S)-tetrahy…

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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)	0.20	1.4	-44.9	4	4	1	66	227.328	3	↓ MOL2 SDF SMILES Flexibase

55086439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-amino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,3R)-3-amino-N-[[(2S)-tetrahy…

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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)	0.20	1.23	-39.4	4	4	1	66	227.328	3	↓ MOL2 SDF SMILES Flexibase

55086441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-amino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,3S)-3-amino-N-[[(2S)-tetrahy…

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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)	0.20	1.23	-39.54	4	4	1	66	227.328	3	↓ MOL2 SDF SMILES Flexibase

55086443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-[[(2S)-tetrahy…

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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)	0.20	1.4	-45.33	4	4	1	66	227.328	3	↓ MOL2 SDF SMILES Flexibase

55087270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-amino-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-[(1S)-1-[(2S)-…

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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)	0.77	2.81	-38.19	4	4	1	66	241.355	3	↓ MOL2 SDF SMILES Flexibase

55087272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-amino-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-[(1R)-1-[(2S)-…

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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)	0.77	2.27	-38.19	4	4	1	66	241.355	3	↓ MOL2 SDF SMILES Flexibase

55087275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-amino-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-[(1S)-1-[(2R)-…

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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)	0.77	2.24	-37.33	4	4	1	66	241.355	3	↓ MOL2 SDF SMILES Flexibase

55087277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-amino-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-[(1R)-1-[(2R)-…

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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)	0.77	2.8	-39.98	4	4	1	66	241.355	3	↓ MOL2 SDF SMILES Flexibase

55087279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-[(1S)-1-[(2S)-…

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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)	0.54	2.74	-45.04	4	4	1	66	241.355	3	↓ MOL2 SDF SMILES Flexibase

55087281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-[(1R)-1-[(2S)-…

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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)	0.54	2.2	-44.34	4	4	1	66	241.355	3	↓ MOL2 SDF SMILES Flexibase

55087283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-[(1S)-1-[(2R)-…

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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)	0.54	2.17	-44.1	4	4	1	66	241.355	3	↓ MOL2 SDF SMILES Flexibase

55087284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-[(1R)-1-[(2R)-…

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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)	0.54	2.73	-45.17	4	4	1	66	241.355	3	↓ MOL2 SDF SMILES Flexibase

55089657

Analogs

42465817
42465818
42470705
42470708

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-ethyl-N-[[(2S)…

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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)	1.06	4.81	-39.79	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

55089659

Analogs

42465817
42465818
42470705
42470708

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-ethyl-N-[[(2R)…

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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)	1.06	4.32	-41.95	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

55089662

Analogs

42465817
42465818
42470705
42470708

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,2S)-2-amino-N-ethyl-N-[[(2S)…

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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)	1.06	4.76	-34.83	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

55089665

Analogs

42465817
42465818
42470705
42470708

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,2S)-2-amino-N-ethyl-N-[[(2R)…

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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)	1.06	4.32	-41.58	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

55089667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-ethyl-N-[[(2S)…

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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)	0.83	4.92	-46.41	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

55089669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-ethyl-N-[[(2R)…

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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)	0.83	4.33	-48.41	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

55089671

Analogs

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Popular Name: (1S,3S)-3-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,3S)-3-amino-N-ethyl-N-[[(2S)…

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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)	0.83	4.49	-38.79	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

55089673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,3S)-3-amino-N-ethyl-N-[[(2R)…

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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)	0.83	4.11	-41.02	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

55089998

Analogs

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Popular Name: (1R,2S)-2-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-methyl-N-[[(2S…

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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)	0.68	3.88	-40.25	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

55090000

Analogs

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Popular Name: (1R,2S)-2-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-methyl-N-[[(2R…

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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)	0.68	3.42	-40.29	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

55090003

Analogs

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Popular Name: (1S,2S)-2-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,2S)-2-amino-N-methyl-N-[[(2S…

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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)	0.68	3.79	-34.1	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

55090005

Analogs

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Popular Name: (1S,2S)-2-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,2S)-2-amino-N-methyl-N-[[(2R…

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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)	0.68	3.52	-34.95	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

55090008

Analogs

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Popular Name: (1R,3S)-3-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-methyl-N-[[(2S…

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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)	0.45	4	-46.86	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

55090011

Analogs

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Popular Name: (1R,3S)-3-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-methyl-N-[[(2R…

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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)	0.45	3.41	-45.84	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

55090013

Analogs

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Popular Name: (1S,3S)-3-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,3S)-3-amino-N-methyl-N-[[(2S…

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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)	0.45	3.44	-39.44	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

55090014

Analogs

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Popular Name: (1S,3S)-3-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide (1S,3S)-3-amino-N-methyl-N-[[(2R…

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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)	0.45	3.17	-39.33	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

48948157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[methyl-[[(2S)-tetrahy…

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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)	1.44	6.95	-61.58	0	5	-1	70	268.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	5.38	-12.74	1	5	0	67	269.341	4	↓ MOL2 SDF SMILES Flexibase

48948159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[methyl-[[(2R)-tetrahy…

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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)	1.44	6.47	-56.99	0	5	-1	70	268.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	4.99	-10.5	1	5	0	67	269.341	4	↓ MOL2 SDF SMILES Flexibase

48948161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[methyl-[[(2S)-tetrahy…

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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)	1.44	7.55	-65.53	0	5	-1	70	268.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	5.55	-14.34	1	5	0	67	269.341	4	↓ MOL2 SDF SMILES Flexibase

48948163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[methyl-[[(2R)-tetrahy…

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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)	1.44	7.39	-61.43	0	5	-1	70	268.333	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	5.36	-12.02	1	5	0	67	269.341	4	↓ MOL2 SDF SMILES Flexibase

48963682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(methanesulfonamido)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 1-(methanesulfonamido)-N-[[(2S)-…

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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)	0.93	0.36	-14.09	2	6	0	85	304.412	5	↓ MOL2 SDF SMILES Flexibase

48963684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(methanesulfonamido)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 1-(methanesulfonamido)-N-[[(2R)-…

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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)	0.93	0.4	-15.57	2	6	0	85	304.412	5	↓ MOL2 SDF SMILES Flexibase

42465817

Analogs

55089657
55089659
55089662
55089665
32974354

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 4-amino-N-methyl-N-[[(2S)-tetrah…

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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)	0.22	3.76	-39.81	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

42465818

Analogs

55089657
55089659
55089662
55089665
32974354

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 4-amino-N-methyl-N-[[(2R)-tetrah…

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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)	0.22	3.27	-40.15	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

42465855

Analogs

19506550
19506552
36769974

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 1-amino-N-methyl-N-[[(2S)-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	3.76	-46.2	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	3.49	-8.66	2	4	0	56	240.347	3	↓ MOL2 SDF SMILES Flexibase

42465857

Analogs

19506550
19506552
36769974

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 1-amino-N-methyl-N-[[(2R)-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	3.22	-43.67	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	2.94	-5.93	2	4	0	56	240.347	3	↓ MOL2 SDF SMILES Flexibase

42470705

Analogs

55089657
55089659
55089662
55089665
32974354

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 4-amino-N-ethyl-N-[[(2S)-tetrahy…

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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)	0.59	4.68	-39.68	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

42470708

Analogs

55089657
55089659
55089662
55089665
32974354

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 4-amino-N-ethyl-N-[[(2R)-tetrahy…

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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)	0.59	4.19	-42.7	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase

42470745

Analogs

19506550
19506552
36769974

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 1-amino-N-ethyl-N-[[(2S)-tetrahy…

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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)	1.80	4.84	-45.71	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.36	-10.33	2	4	0	56	254.374	4	↓ MOL2 SDF SMILES Flexibase

42470748

Analogs

19506550
19506552
36769974

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]cyclohexanecarboxamide 1-amino-N-ethyl-N-[[(2R)-tetrahy…

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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)	1.80	4.35	-43.77	3	4	1	57	255.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.25	-7.35	2	4	0	56	254.374	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 395779
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 = 395779 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=395779&filter.purchasability=annotated

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<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": "395779"        

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