ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

27315323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-N'-[2-(1-phenanthryl)-4-quinolyl]ethane-1,2-diamine N,N-dimethyl-N'-[2-(1-phenanthry…

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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)	6.27	14.49	-91.21	3	3	2	31	393.534	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.27	11.97	-26.84	2	3	1	29	392.526	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.27	14.19	-53.13	2	3	1	29	392.526	5	↓ MOL2 SDF SMILES Flexibase

36532484

Analogs

36532485
36532486
36532487
36587967
36587968

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1S)-2-(tert-butylamino)…

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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)	6.71	15.29	-9.8	1	4	0	49	466.625	7	↓ MOL2 SDF SMILES Flexibase

36532485

Analogs

36532486
36532487
36587967
36587968
36587969

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1S)-2-(tert-butylamino)…

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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)	6.71	15.29	-9.51	1	4	0	49	466.625	7	↓ MOL2 SDF SMILES Flexibase

36532486

Analogs

36532487
36587967
36587968
36587969
36587970

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1R)-2-(tert-butylamino)…

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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)	6.71	15.26	-9.55	1	4	0	49	466.625	7	↓ MOL2 SDF SMILES Flexibase

36532487

Analogs

36587967
36587968
36587969
36587970
36532484

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1R)-2-(tert-butylamino)…

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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)	6.71	15.26	-9.68	1	4	0	49	466.625	7	↓ MOL2 SDF SMILES Flexibase

36532488

Analogs

36532489
36532490
36532491
36572368
36572369

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1S)-2-(cyclohexylamino)…

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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)	7.43	16.69	-10.07	1	4	0	49	492.663	7	↓ MOL2 SDF SMILES Flexibase

36532489

Analogs

36532490
36532491
36572368
36572369
36572370

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1S)-2-(cyclohexylamino)…

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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)	7.43	16.7	-9.76	1	4	0	49	492.663	7	↓ MOL2 SDF SMILES Flexibase

36532490

Analogs

36532491
36572368
36572369
36572370
36572371

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1R)-2-(cyclohexylamino)…

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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)	7.43	16.28	-9.39	1	4	0	49	492.663	7	↓ MOL2 SDF SMILES Flexibase

36532491

Analogs

36572368
36572369
36572370
36572371
36587971

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1R)-2-(cyclohexylamino)…

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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)	7.43	16.29	-9.55	1	4	0	49	492.663	7	↓ MOL2 SDF SMILES Flexibase

36532492

Analogs

36532493
36532494
36532495

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[(1S)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3-phenyl-butan (3S)-N-methyl-N-[(1S)-2-oxo-1-(9…

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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)	8.26	17.92	-9.9	1	4	0	49	522.733	9	↓ MOL2 SDF SMILES Flexibase

36532493

Analogs

36532494
36532495
36532492

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[(1S)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3-phenyl-butan (3R)-N-methyl-N-[(1S)-2-oxo-1-(9…

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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)	8.26	17.92	-9.71	1	4	0	49	522.733	9	↓ MOL2 SDF SMILES Flexibase

36532494

Analogs

36532495
36532492
36532493

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[(1R)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3-phenyl-butan (3S)-N-methyl-N-[(1R)-2-oxo-1-(9…

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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)	8.26	18.27	-8.31	1	4	0	49	522.733	9	↓ MOL2 SDF SMILES Flexibase

36532495

Analogs

36532492
36532493
36532494

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[(1R)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3-phenyl-butan (3R)-N-methyl-N-[(1R)-2-oxo-1-(9…

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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)	8.26	18.27	-8.37	1	4	0	49	522.733	9	↓ MOL2 SDF SMILES Flexibase

36532496

Analogs

36532497
36532498
36532499
36572364
36572365

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1R)-2-(butylamino)-2-ox…

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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)	6.96	15.24	-9.85	1	4	0	49	466.625	9	↓ MOL2 SDF SMILES Flexibase

36532497

Analogs

36532498
36532499
36572364
36572365
36572366

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1S)-2-(butylamino)-2-ox…

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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)	6.96	15.6	-9.81	1	4	0	49	466.625	9	↓ MOL2 SDF SMILES Flexibase

36532498

Analogs

36532499
36572364
36572365
36572366
36572367

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1R)-2-(butylamino)-2-ox…

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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)	6.96	15.24	-9.55	1	4	0	49	466.625	9	↓ MOL2 SDF SMILES Flexibase

36532499

Analogs

36572364
36572365
36572366
36572367
36572372

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1S)-2-(butylamino)-2-ox…

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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)	6.96	15.6	-10.02	1	4	0	49	466.625	9	↓ MOL2 SDF SMILES Flexibase

36534307

Analogs

36534308
36588403
36588404

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-tert-butyl-2-(9-phenanthryl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	5.53	12.43	-13.76	1	6	0	68	482.58	6	↓ MOL2 SDF SMILES Flexibase

36534308

Analogs

36588403
36588404
36534307

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-tert-butyl-2-(9-phenanthryl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	5.53	12.78	-14.54	1	6	0	68	482.58	6	↓ MOL2 SDF SMILES Flexibase

36534309

Analogs

36534310

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(9-phenanthryl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	6.25	14.21	-14.84	1	6	0	68	508.618	6	↓ MOL2 SDF SMILES Flexibase

36534310

Analogs

36534309

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(9-phenanthryl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	6.25	13.65	-13.83	1	6	0	68	508.618	6	↓ MOL2 SDF SMILES Flexibase

36534311

Analogs

36534312
36572818
36572819

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-butyl-2-(9-phenanthryl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	5.78	12.66	-14.08	1	6	0	68	482.58	8	↓ MOL2 SDF SMILES Flexibase

36534312

Analogs

36572818
36572819
36534311

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-butyl-2-(9-phenanthryl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	5.78	13.02	-14.91	1	6	0	68	482.58	8	↓ MOL2 SDF SMILES Flexibase

36534575

Analogs

36534576

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-2-hydroxy-N-methyl-2,2-diphenyl-acetamide N-[(1R)-2-(tert-butylamino)-2-ox…

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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)	5.82	14.33	-11.05	2	5	0	70	530.668	7	↓ MOL2 SDF SMILES Flexibase

36534576

Analogs

36534575

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-2-hydroxy-N-methyl-2,2-diphenyl-acetamide N-[(1S)-2-(tert-butylamino)-2-ox…

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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)	5.82	14.59	-10.25	2	5	0	70	530.668	7	↓ MOL2 SDF SMILES Flexibase

36534577

Analogs

36534578

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-2-hydroxy-N-methyl-2,2-diphenyl-acetamide N-[(1R)-2-(butylamino)-2-oxo-1-(…

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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)	6.08	14.57	-11.5	2	5	0	70	530.668	9	↓ MOL2 SDF SMILES Flexibase

36534578

Analogs

36534577

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-2-hydroxy-N-methyl-2,2-diphenyl-acetamide N-[(1S)-2-(butylamino)-2-oxo-1-(…

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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)	6.08	14.83	-10.56	2	5	0	70	530.668	9	↓ MOL2 SDF SMILES Flexibase

36534821

Analogs

36534822
36588820
36588821

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-benzamide N-[(1R)-2-(tert-butylamino)-2-ox…

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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)	5.07	12.75	-10.59	1	4	0	49	424.544	5	↓ MOL2 SDF SMILES Flexibase

36534822

Analogs

36588820
36588821
36534821

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-benzamide N-[(1S)-2-(tert-butylamino)-2-ox…

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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)	5.07	13.05	-11.57	1	4	0	49	424.544	5	↓ MOL2 SDF SMILES Flexibase

36534823

Analogs

36534824
36588822
36588823

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-benzamide N-[(1S)-2-(cyclohexylamino)-2-ox…

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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)	5.79	14.42	-11.9	1	4	0	49	450.582	5	↓ MOL2 SDF SMILES Flexibase

36534824

Analogs

36588822
36588823
36534823

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-benzamide N-[(1R)-2-(cyclohexylamino)-2-ox…

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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)	5.79	13.92	-10.75	1	4	0	49	450.582	5	↓ MOL2 SDF SMILES Flexibase

36534825

Analogs

36534826
36588824
36588825

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]benzamide N-methyl-N-[(1R)-2-oxo-1-(9-phen…

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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)	6.67	13.43	-17.49	1	4	0	49	480.652	7	↓ MOL2 SDF SMILES Flexibase

36534826

Analogs

36588824
36588825
36534825

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]benzamide N-methyl-N-[(1S)-2-oxo-1-(9-phen…

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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)	6.67	13.93	-16.76	1	4	0	49	480.652	7	↓ MOL2 SDF SMILES Flexibase

36534827

Analogs

36534828
36588826
36588827

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-benzamide N-[(1R)-2-(butylamino)-2-oxo-1-(…

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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)	5.33	12.56	-10.7	1	4	0	49	424.544	7	↓ MOL2 SDF SMILES Flexibase

36534828

Analogs

36588826
36588827
36534827

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-benzamide N-[(1S)-2-(butylamino)-2-oxo-1-(…

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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)	5.33	12.75	-13.21	1	4	0	49	424.544	7	↓ MOL2 SDF SMILES Flexibase

36535129

Analogs

36535130
36589116
36589117

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N,3-dimethyl-but-2-enamide N-[(1S)-2-(tert-butylamino)-2-ox…

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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)	5.51	12.21	-9.99	1	4	0	49	402.538	5	↓ MOL2 SDF SMILES Flexibase

36535130

Analogs

36589116
36589117
36535129

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N,3-dimethyl-but-2-enamide N-[(1R)-2-(tert-butylamino)-2-ox…

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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)	5.51	12.08	-9.79	1	4	0	49	402.538	5	↓ MOL2 SDF SMILES Flexibase

36535131

Analogs

36535132

Draw Identity 99% 90% 80% 70%

Popular Name: N,3-dimethyl-N-[(1R)-2-oxo-1-(9-phenanthryl)-2-(p-tolylsulfonylmethylamino)ethyl]but-2-enamide N,3-dimethyl-N-[(1R)-2-oxo-1-(9-…

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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)	5.25	11.35	-22.25	1	6	0	84	514.647	7	↓ MOL2 SDF SMILES Flexibase

36535132

Analogs

36535131

Draw Identity 99% 90% 80% 70%

Popular Name: N,3-dimethyl-N-[(1S)-2-oxo-1-(9-phenanthryl)-2-(p-tolylsulfonylmethylamino)ethyl]but-2-enamide N,3-dimethyl-N-[(1S)-2-oxo-1-(9-…

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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)	5.25	11.52	-24.76	1	6	0	84	514.647	7	↓ MOL2 SDF SMILES Flexibase

36535133

Analogs

36535134

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N,3-dimethyl-but-2-enamide N-[(1S)-2-(cyclohexylamino)-2-ox…

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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)	6.23	13.88	-12.71	1	4	0	49	428.576	5	↓ MOL2 SDF SMILES Flexibase

36535134

Analogs

36535133

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N,3-dimethyl-but-2-enamide N-[(1R)-2-(cyclohexylamino)-2-ox…

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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)	6.23	13.14	-13.9	1	4	0	49	428.576	5	↓ MOL2 SDF SMILES Flexibase

36535135

Analogs

36535136
36589120
36589121

Draw Identity 99% 90% 80% 70%

Popular Name: N,3-dimethyl-N-[(1S)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]but-2-enamide N,3-dimethyl-N-[(1S)-2-oxo-1-(9-…

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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)	7.11	15.53	-11.15	1	4	0	49	458.646	7	↓ MOL2 SDF SMILES Flexibase

36535136

Analogs

36589120
36589121
36535135

Draw Identity 99% 90% 80% 70%

Popular Name: N,3-dimethyl-N-[(1R)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]but-2-enamide N,3-dimethyl-N-[(1R)-2-oxo-1-(9-…

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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)	7.11	14.38	-12.24	1	4	0	49	458.646	7	↓ MOL2 SDF SMILES Flexibase

36535137

Analogs

36535138

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N,3-dimethyl-but-2-enamide N-[(1R)-2-(butylamino)-2-oxo-1-(…

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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)	5.76	12.76	-13.89	1	4	0	49	402.538	7	↓ MOL2 SDF SMILES Flexibase

36535138

Analogs

36535137

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N,3-dimethyl-but-2-enamide N-[(1S)-2-(butylamino)-2-oxo-1-(…

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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)	5.76	12.34	-14.3	1	4	0	49	402.538	7	↓ MOL2 SDF SMILES Flexibase

36535439

Analogs

36535440
36589418
36589419

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-butanamide N-[(1S)-2-(tert-butylamino)-2-ox…

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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)	5.27	11.83	-9.95	1	4	0	49	390.527	6	↓ MOL2 SDF SMILES Flexibase

36535440

Analogs

36589418
36589419
36535439

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-butanamide N-[(1R)-2-(tert-butylamino)-2-ox…

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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)	5.27	11.8	-9.89	1	4	0	49	390.527	6	↓ MOL2 SDF SMILES Flexibase

36535441

Analogs

36535442
36573878
36573879

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S)-2-oxo-1-(9-phenanthryl)-2-(p-tolylsulfonylmethylamino)ethyl]butanamide N-methyl-N-[(1S)-2-oxo-1-(9-phen…

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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)	5.01	11.01	-24.76	1	6	0	84	502.636	8	↓ MOL2 SDF SMILES Flexibase

36535442

Analogs

36573878
36573879
36535441

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R)-2-oxo-1-(9-phenanthryl)-2-(p-tolylsulfonylmethylamino)ethyl]butanamide N-methyl-N-[(1R)-2-oxo-1-(9-phen…

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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)	5.01	10.58	-22.91	1	6	0	84	502.636	8	↓ MOL2 SDF SMILES Flexibase

36535443

Analogs

36535444
36573880
36573881
36517000
36517001

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-butanamide N-[(1S)-2-(cyclohexylamino)-2-ox…

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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)	5.99	13.5	-14.37	1	4	0	49	416.565	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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