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ZINC Item

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44824480

Analogs

34584293
34584292

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-N-methyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-cyano-N-methyl-3-phenyl-N…

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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)	2.00	8.21	-14.03	0	4	0	53	272.348	5	↓ MOL2 SDF SMILES Flexibase

44824481

Analogs

34584293
34584292

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-N-methyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-cyano-N-methyl-3-phenyl-N…

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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)	2.00	7.57	-11.37	0	4	0	53	272.348	5	↓ MOL2 SDF SMILES Flexibase

44824482

Analogs

34584293
34584292

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-N-methyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2R)-2-cyano-N-methyl-3-phenyl-N…

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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)	2.00	7.77	-9.79	0	4	0	53	272.348	5	↓ MOL2 SDF SMILES Flexibase

44824483

Analogs

34584293
34584292

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-N-methyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2R)-2-cyano-N-methyl-3-phenyl-N…

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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)	2.00	7.46	-7.81	0	4	0	53	272.348	5	↓ MOL2 SDF SMILES Flexibase

44824555

Analogs

34584293
34584292

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-N-ethyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-cyano-N-ethyl-3-phenyl-N-…

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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)	2.37	9.01	-11.14	0	4	0	53	286.375	6	↓ MOL2 SDF SMILES Flexibase

44824556

Analogs

34584293
34584292

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-N-ethyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-cyano-N-ethyl-3-phenyl-N-…

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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)	2.37	8.48	-9.73	0	4	0	53	286.375	6	↓ MOL2 SDF SMILES Flexibase

44824557

Analogs

34584293
34584292

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-N-ethyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2R)-2-cyano-N-ethyl-3-phenyl-N-…

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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)	2.37	8.96	-11.92	0	4	0	53	286.375	6	↓ MOL2 SDF SMILES Flexibase

44824558

Analogs

34584293
34584292

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-N-ethyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2R)-2-cyano-N-ethyl-3-phenyl-N-…

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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)	2.37	8.35	-11.83	0	4	0	53	286.375	6	↓ MOL2 SDF SMILES Flexibase

19440013

Analogs

42823572
42823575
42823578
42823581

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (3S)-3-amino-3-phenyl-N-[[(2S)-t…

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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)	-0.82	2.74	-42.26	4	4	1	66	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	2.44	-6.96	3	4	0	64	248.326	5	↓ MOL2 SDF SMILES Flexibase

19440015

Analogs

42823572
42823575
42823578
42823581

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (3R)-3-amino-3-phenyl-N-[[(2S)-t…

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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)	-0.82	2.74	-40.67	4	4	1	66	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	2.41	-8.32	3	4	0	64	248.326	5	↓ MOL2 SDF SMILES Flexibase

19440017

Analogs

42823572
42823575
42823578
42823581

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (3S)-3-amino-3-phenyl-N-[[(2R)-t…

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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)	-0.82	2.77	-40.46	4	4	1	66	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	2.47	-6.93	3	4	0	64	248.326	5	↓ MOL2 SDF SMILES Flexibase

19440019

Analogs

42823572
42823575
42823578
42823581

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (3R)-3-amino-3-phenyl-N-[[(2R)-t…

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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)	-0.82	2.82	-41.5	4	4	1	66	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	2.49	-8.27	3	4	0	64	248.326	5	↓ MOL2 SDF SMILES Flexibase

53428217

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-bromo-4-methoxy-phenyl)-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide 3-(3-bromo-4-methoxy-phenyl)-N-e…

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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)	3.53	8.84	-10.97	0	4	0	39	370.287	7	↓ MOL2 SDF SMILES Flexibase

69526352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(methylsulfamoyl)phenyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide 3-[4-(methylsulfamoyl)phenyl]-N-…

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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	1.57	-14.71	2	6	0	85	326.418	7	↓ MOL2 SDF SMILES Flexibase

69526353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(methylsulfamoyl)phenyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide 3-[4-(methylsulfamoyl)phenyl]-N-…

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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	1.61	-14.59	2	6	0	85	326.418	7	↓ MOL2 SDF SMILES Flexibase

65576257

Analogs

27858607
27858614

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-chlorophenyl)-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-3-ureido-propanamide (3S)-3-(2-chlorophenyl)-N-[(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)	0.76	2.08	-8.56	4	6	0	93	339.823	6	↓ MOL2 SDF SMILES Flexibase

65576260

Analogs

27858607
27858614

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2-chlorophenyl)-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]-3-ureido-propanamide (3S)-3-(2-chlorophenyl)-N-[(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)	0.76	2.62	-8.03	4	6	0	93	339.823	6	↓ MOL2 SDF SMILES Flexibase

65604287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-tetrahydrofuran-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide N-[[(2S)-tetrahydrofuran-2-yl]me…

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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)	3.08	5.19	-8.01	1	4	0	48	317.307	7	↓ MOL2 SDF SMILES Flexibase

65604291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-tetrahydrofuran-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]propanamide N-[[(2R)-tetrahydrofuran-2-yl]me…

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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)	3.08	5.23	-7.87	1	4	0	48	317.307	7	↓ MOL2 SDF SMILES Flexibase

48946471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide 3-(4-aminophenyl)-N-methyl-N-[[(…

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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)	1.44	5.83	-10.68	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48946472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide 3-(4-aminophenyl)-N-methyl-N-[[(…

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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)	1.44	5.51	-8.1	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48950036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-methyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2R)-2-amino-N-methyl-3-phenyl-N…

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)	0.71	5.12	-39.81	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	4.83	-9.41	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48950038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-methyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2R)-2-amino-N-methyl-3-phenyl-N…

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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)	0.71	4.81	-39.71	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	4.52	-6.9	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48950040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-methyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-N-methyl-3-phenyl-N…

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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)	0.71	5.11	-40.03	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	4.78	-10.26	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48950042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-methyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-N-methyl-3-phenyl-N…

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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)	0.71	4.79	-39.75	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	4.46	-7.39	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48950044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-N-methyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (3S)-3-amino-N-methyl-3-phenyl-N…

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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)	-0.58	5.38	-38.87	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	5.06	-9.21	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48950046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-N-methyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (3S)-3-amino-N-methyl-3-phenyl-N…

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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)	-0.58	5.1	-39.11	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	4.78	-6.85	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48950048

Analogs

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Popular Name: (3R)-3-amino-N-methyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (3R)-3-amino-N-methyl-3-phenyl-N…

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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)	-0.58	5.38	-37.08	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	5.04	-10.03	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48950050

Analogs

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Popular Name: (3R)-3-amino-N-methyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (3R)-3-amino-N-methyl-3-phenyl-N…

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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)	-0.58	5.1	-38.17	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.58	4.74	-7.69	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48950076

Analogs

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Popular Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-3-(3,4-dihydroxyphe…

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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)	-0.26	0.18	-47.87	5	6	1	98	295.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-0.15	-14.83	4	6	0	96	294.351	5	↓ MOL2 SDF SMILES Flexibase

48950078

Analogs

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Popular Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-3-(3,4-dihydroxyphe…

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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)	-0.26	-0.14	-47.48	5	6	1	98	295.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-0.47	-11.95	4	6	0	96	294.351	5	↓ MOL2 SDF SMILES Flexibase

48950080

Analogs

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Popular Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-3-(4-hydroxyphenyl)…

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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)	0.23	2.25	-44.21	4	5	1	77	279.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	1.95	-11.12	3	5	0	76	278.352	5	↓ MOL2 SDF SMILES Flexibase

48950082

Analogs

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Popular Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-3-(4-hydroxyphenyl)…

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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)	0.23	1.94	-44	4	5	1	77	279.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	1.64	-8.48	3	5	0	76	278.352	5	↓ MOL2 SDF SMILES Flexibase

48951430

Analogs

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Popular Name: 3-(3-aminophenyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide 3-(3-aminophenyl)-N-methyl-N-[[(…

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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)	1.41	5.82	-10.68	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48951432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide 3-(3-aminophenyl)-N-methyl-N-[[(…

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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)	1.41	5.5	-8.09	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48951434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminophenyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide 3-(2-aminophenyl)-N-methyl-N-[[(…

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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	5.91	-9.99	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48951436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminophenyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide 3-(2-aminophenyl)-N-methyl-N-[[(…

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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	5.6	-7.45	2	4	0	56	262.353	5	↓ MOL2 SDF SMILES Flexibase

48966322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-ethyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2R)-2-amino-N-ethyl-3-phenyl-N-…

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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)	1.08	6.3	-39.32	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	6.02	-8.82	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48966325

Analogs

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Popular Name: (2R)-2-amino-N-ethyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2R)-2-amino-N-ethyl-3-phenyl-N-…

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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)	1.08	5.65	-43.61	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.36	-8.4	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48966328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-ethyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-N-ethyl-3-phenyl-N-…

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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)	1.08	6.02	-39.27	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.7	-9.94	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48966330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-ethyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-N-ethyl-3-phenyl-N-…

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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)	1.08	5.69	-39.19	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.37	-7.19	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48966338

Analogs

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Popular Name: (3S)-3-amino-N-ethyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (3S)-3-amino-N-ethyl-3-phenyl-N-…

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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	6.3	-38.38	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	5.98	-8.72	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48966341

Analogs

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Popular Name: (3S)-3-amino-N-ethyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (3S)-3-amino-N-ethyl-3-phenyl-N-…

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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	6.01	-38.82	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	5.7	-6.49	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48966344

Analogs

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Popular Name: (3R)-3-amino-N-ethyl-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (3R)-3-amino-N-ethyl-3-phenyl-N-…

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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	6.3	-36.85	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	5.95	-9.57	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48966347

Analogs

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Popular Name: (3R)-3-amino-N-ethyl-3-phenyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (3R)-3-amino-N-ethyl-3-phenyl-N-…

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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	6.01	-38.07	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	5.66	-7.34	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48966376

Analogs

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Popular Name: (2S)-2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-N-ethyl-3-(4-hydrox…

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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)	0.60	3.18	-43.49	4	5	1	77	293.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	2.87	-10.69	3	5	0	76	292.379	6	↓ MOL2 SDF SMILES Flexibase

48966379

Analogs

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Popular Name: (2S)-2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide (2S)-2-amino-N-ethyl-3-(4-hydrox…

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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)	0.60	2.85	-43.41	4	5	1	77	293.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	2.54	-8.09	3	5	0	76	292.379	6	↓ MOL2 SDF SMILES Flexibase

48968838

Analogs

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Popular Name: 3-(3-aminophenyl)-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide 3-(3-aminophenyl)-N-ethyl-N-[[(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	6.74	-10.2	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48968841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenyl)-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanamide 3-(3-aminophenyl)-N-ethyl-N-[[(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	6.42	-7.65	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

48968844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminophenyl)-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propanamide 3-(2-aminophenyl)-N-ethyl-N-[[(2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	6.84	-9.5	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9016
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 = 9016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=9016&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": "9016"        

    });
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