ZINC 12

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)	3.15	7.56	-12.11	3	6	0	73	386.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	7.62	-37.62	4	6	1	75	387.479	7	↓ MOL2 SDF SMILES Flexibase

56660775

Analogs

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Popular Name: (2R)-N-benzyl-2-[[3-fluoro-4-[isopropyl(methyl)amino]phenyl]carbamoylamino]propanamide (2R)-N-benzyl-2-[[3-fluoro-4-[is…

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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)	3.15	7.53	-12.25	3	6	0	73	386.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	7.58	-37.65	4	6	1	75	387.479	7	↓ MOL2 SDF SMILES Flexibase

56724839

Analogs

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Popular Name: (2S)-2-[(5-acetamido-2-chloro-phenyl)carbamoylamino]-N-benzyl-propanamide (2S)-2-[(5-acetamido-2-chloro-ph…

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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)	2.10	4.78	-12.47	4	7	0	99	388.855	6	↓ MOL2 SDF SMILES Flexibase

56724840

Analogs

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Popular Name: (2R)-2-[(5-acetamido-2-chloro-phenyl)carbamoylamino]-N-benzyl-propanamide (2R)-2-[(5-acetamido-2-chloro-ph…

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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)	2.10	4.73	-12.99	4	7	0	99	388.855	6	↓ MOL2 SDF SMILES Flexibase

56724995

Analogs

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Popular Name: 4-[[(1S)-2-(benzylamino)-1-methyl-2-oxo-ethyl]carbamoylamino]-2-chloro-N-methyl-benzamide 4-[[(1S)-2-(benzylamino)-1-methy…

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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)	2.08	4.04	-14.36	4	7	0	99	388.855	6	↓ MOL2 SDF SMILES Flexibase

56724996

Analogs

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Popular Name: 4-[[(1R)-2-(benzylamino)-1-methyl-2-oxo-ethyl]carbamoylamino]-2-chloro-N-methyl-benzamide 4-[[(1R)-2-(benzylamino)-1-methy…

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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)	2.08	4.04	-14.54	4	7	0	99	388.855	6	↓ MOL2 SDF SMILES Flexibase

56725160

Analogs

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Popular Name: (2S)-N-benzyl-2-[(4-ethoxy-3-fluoro-phenyl)carbamoylamino]propanamide (2S)-N-benzyl-2-[(4-ethoxy-3-flu…

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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)	2.80	5.49	-11.06	3	6	0	79	359.401	7	↓ MOL2 SDF SMILES Flexibase

56725161

Analogs

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Popular Name: (2R)-N-benzyl-2-[(4-ethoxy-3-fluoro-phenyl)carbamoylamino]propanamide (2R)-N-benzyl-2-[(4-ethoxy-3-flu…

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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)	2.80	5.52	-14.24	3	6	0	79	359.401	7	↓ MOL2 SDF SMILES Flexibase

56726365

Analogs

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Popular Name: (2S)-N-benzyl-2-[(2-methyl-4-propoxy-phenyl)carbamoylamino]propanamide (2S)-N-benzyl-2-[(2-methyl-4-pro…

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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)	3.59	7.14	-10.3	3	6	0	79	369.465	8	↓ MOL2 SDF SMILES Flexibase

56726366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-benzyl-2-[(2-methyl-4-propoxy-phenyl)carbamoylamino]propanamide (2R)-N-benzyl-2-[(2-methyl-4-pro…

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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)	3.59	7.14	-10.36	3	6	0	79	369.465	8	↓ MOL2 SDF SMILES Flexibase

56727585

Analogs

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Popular Name: (2S)-N-benzyl-2-[(4-butoxy-2-methyl-phenyl)carbamoylamino]propanamide (2S)-N-benzyl-2-[(4-butoxy-2-met…

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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)	4.15	7.92	-10.2	3	6	0	79	383.492	9	↓ MOL2 SDF SMILES Flexibase

56727586

Analogs

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Popular Name: (2R)-N-benzyl-2-[(4-butoxy-2-methyl-phenyl)carbamoylamino]propanamide (2R)-N-benzyl-2-[(4-butoxy-2-met…

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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)	4.15	7.92	-10.26	3	6	0	79	383.492	9	↓ MOL2 SDF SMILES Flexibase

56730259

Analogs

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Popular Name: (2S)-N-benzyl-2-[(5-cyano-2-isopropoxy-phenyl)carbamoylamino]propanamide (2S)-N-benzyl-2-[(5-cyano-2-isop…

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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)	2.76	6.59	-12.48	3	7	0	103	380.448	7	↓ MOL2 SDF SMILES Flexibase

56730260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-benzyl-2-[(5-cyano-2-isopropoxy-phenyl)carbamoylamino]propanamide (2R)-N-benzyl-2-[(5-cyano-2-isop…

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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)	2.76	6.66	-12.4	3	7	0	103	380.448	7	↓ MOL2 SDF SMILES Flexibase

52397261

Analogs

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Popular Name: (2R)-N-[[2-(diethylaminomethyl)phenyl]methyl]-2-(phenylcarbamoylamino)propanamide (2R)-N-[[2-(diethylaminomethyl)p…

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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)	2.79	8.74	-39.37	4	6	1	75	383.516	9	↓ MOL2 SDF SMILES Flexibase

52397262

Analogs

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Popular Name: (2S)-N-[[2-(diethylaminomethyl)phenyl]methyl]-2-(phenylcarbamoylamino)propanamide (2S)-N-[[2-(diethylaminomethyl)p…

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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)	2.79	8.73	-42.4	4	6	1	75	383.516	9	↓ MOL2 SDF SMILES Flexibase

14228936

Analogs

14228939
34969104
34969105
34969106
34969107

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Popular Name: (2R)-N-[(2-fluorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(2-fluorophenyl)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)	3.18	6.36	-9.92	3	5	0	70	343.402	6	↓ MOL2 SDF SMILES Flexibase

14228939

Analogs

14228936

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Popular Name: (2S)-N-[(2-fluorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(2-fluorophenyl)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)	3.18	6.5	-9.57	3	5	0	70	343.402	6	↓ MOL2 SDF SMILES Flexibase

14231623

Analogs

14231626
25895353
25895358

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Popular Name: (2R)-N-[(2-methoxyphenyl)methyl]-2-(phenylcarbamoylamino)propanamide (2R)-N-[(2-methoxyphenyl)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)	2.29	4.54	-11.67	3	6	0	79	327.384	6	↓ MOL2 SDF SMILES Flexibase

14231626

Analogs

25895353
25895358
14231623

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Popular Name: (2S)-N-[(2-methoxyphenyl)methyl]-2-(phenylcarbamoylamino)propanamide (2S)-N-[(2-methoxyphenyl)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)	2.29	4.57	-11.11	3	6	0	79	327.384	6	↓ MOL2 SDF SMILES Flexibase

14242018

Analogs

14242019

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Popular Name: (2R)-N-[(2-fluorophenyl)methyl]-2-(phenylcarbamoylamino)propanamide (2R)-N-[(2-fluorophenyl)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)	2.40	5.22	-11.84	3	5	0	70	315.348	5	↓ MOL2 SDF SMILES Flexibase

14242019

Analogs

14242018

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Popular Name: (2S)-N-[(2-fluorophenyl)methyl]-2-(phenylcarbamoylamino)propanamide (2S)-N-[(2-fluorophenyl)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)	2.40	5.25	-10.91	3	5	0	70	315.348	5	↓ MOL2 SDF SMILES Flexibase

14242800

Analogs

35527486

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Popular Name: 2-(ethyl-(phenylcarbamoyl)amino)-N-[(4-fluorophenyl)methyl]acetamide 2-(ethyl-(phenylcarbamoyl)amino)…

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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)	3.24	8.05	-15.2	2	5	0	61	329.375	6	↓ MOL2 SDF SMILES Flexibase

69118179

Analogs

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Popular Name: (2S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1S)-1-(2-chlorophenyl)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)	4.25	8.22	-10.4	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69118185

Analogs

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Popular Name: (2R)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1S)-1-(2-chlorophenyl)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)	4.25	7.85	-10.68	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69118188

Analogs

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Popular Name: (2S)-N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1R)-1-(2-chlorophenyl)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)	4.25	8.22	-10.56	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69118195

Analogs

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Popular Name: (2R)-N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1R)-1-(2-chlorophenyl)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)	4.25	7.77	-10.47	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69119305

Analogs

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Popular Name: (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1S)-1-(3-chlorophenyl)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)	4.27	7.9	-9.53	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69119309

Analogs

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Popular Name: (2R)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1S)-1-(3-chlorophenyl)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)	4.27	7.74	-9.73	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69119316

Analogs

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Popular Name: (2S)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1R)-1-(3-chlorophenyl)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)	4.27	7.91	-10.16	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69119320

Analogs

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Popular Name: (2R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1R)-1-(3-chlorophenyl)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)	4.27	7.74	-9.4	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69161765

Analogs

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Popular Name: (2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1S)-1-(4-chlorophenyl)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)	4.30	8.3	-9.37	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69161766

Analogs

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Popular Name: (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1S)-1-(4-chlorophenyl)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)	4.30	7.85	-9.81	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69161767

Analogs

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Popular Name: (2S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1R)-1-(4-chlorophenyl)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)	4.30	8.3	-9.7	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69161768

Analogs

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Popular Name: (2R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1R)-1-(4-chlorophenyl)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)	4.30	7.85	-9.44	3	5	0	70	373.884	6	↓ MOL2 SDF SMILES Flexibase

69177542

Analogs

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Popular Name: (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1S)-1-(4-bromophenyl)et…

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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)	4.43	8.4	-9.3	3	5	0	70	418.335	6	↓ MOL2 SDF SMILES Flexibase

69177546

Analogs

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Popular Name: (2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1S)-1-(4-bromophenyl)et…

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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)	4.43	7.96	-9.76	3	5	0	70	418.335	6	↓ MOL2 SDF SMILES Flexibase

69177548

Analogs

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Popular Name: (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1R)-1-(4-bromophenyl)et…

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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)	4.43	8.4	-9.69	3	5	0	70	418.335	6	↓ MOL2 SDF SMILES Flexibase

69177551

Analogs

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Popular Name: (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1R)-1-(4-bromophenyl)et…

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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)	4.43	7.96	-9.4	3	5	0	70	418.335	6	↓ MOL2 SDF SMILES Flexibase

69188097

Analogs

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Popular Name: (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1S)-1-(3,4-dichlorophen…

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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)	4.90	8.36	-10.13	3	5	0	70	408.329	6	↓ MOL2 SDF SMILES Flexibase

69188104

Analogs

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Popular Name: (2R)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1S)-1-(3,4-dichlorophen…

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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)	4.90	8.2	-10.29	3	5	0	70	408.329	6	↓ MOL2 SDF SMILES Flexibase

69188114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1R)-1-(3,4-dichlorophen…

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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)	4.90	8.36	-10.71	3	5	0	70	408.329	6	↓ MOL2 SDF SMILES Flexibase

69188116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2R)-N-[(1R)-1-(3,4-dichlorophen…

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)	4.90	8.2	-9.9	3	5	0	70	408.329	6	↓ MOL2 SDF SMILES Flexibase

69189138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (2S)-N-[(1S)-1-(2-bromophenyl)et…

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)	4.38	8.29	-10.4	3	5	0	70	418.335	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 14096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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">
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