ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20358711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-cyanoethyl-phenyl-amino)-N-cyclopentyl-propanamide (2R)-2-(2-cyanoethyl-phenyl-amin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	8.15	-15.4	1	4	0	56	285.391	6	↓ MOL2 SDF SMILES Flexibase

20358712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-cyanoethyl-phenyl-amino)-N-cyclopentyl-propanamide (2S)-2-(2-cyanoethyl-phenyl-amin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	8.18	-15.18	1	4	0	56	285.391	6	↓ MOL2 SDF SMILES Flexibase

20359062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopentyl-2-[[2-(trifluoromethyl)phenyl]amino]propanamide (2R)-N-cyclopentyl-2-[[2-(triflu…

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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)	4.14	6.7	-11.63	2	3	0	41	300.324	5	↓ MOL2 SDF SMILES Flexibase

20359063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopentyl-2-[[2-(trifluoromethyl)phenyl]amino]propanamide (2S)-N-cyclopentyl-2-[[2-(triflu…

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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)	4.14	6.7	-11.66	2	3	0	41	300.324	5	↓ MOL2 SDF SMILES Flexibase

20359266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopentyl-2-[(2,3,4-trifluorophenyl)amino]propanamide (2R)-N-cyclopentyl-2-[(2,3,4-tri…

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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)	3.65	5.71	-14.21	2	3	0	41	286.297	4	↓ MOL2 SDF SMILES Flexibase

20359267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopentyl-2-[(2,3,4-trifluorophenyl)amino]propanamide (2S)-N-cyclopentyl-2-[(2,3,4-tri…

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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)	3.65	5.7	-14.25	2	3	0	41	286.297	4	↓ MOL2 SDF SMILES Flexibase

20359335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-bromo-2-fluoro-phenyl)amino]-N-cyclopentyl-propanamide (2R)-2-[(4-bromo-2-fluoro-phenyl…

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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)	4.20	6.2	-10.36	2	3	0	41	329.213	4	↓ MOL2 SDF SMILES Flexibase

20359336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-bromo-2-fluoro-phenyl)amino]-N-cyclopentyl-propanamide (2S)-2-[(4-bromo-2-fluoro-phenyl…

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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)	4.20	6.11	-10.27	2	3	0	41	329.213	4	↓ MOL2 SDF SMILES Flexibase

20359458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopentyl-2-[(2,6-difluorophenyl)amino]propanamide (2R)-N-cyclopentyl-2-[(2,6-diflu…

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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	5.47	-9.71	2	3	0	41	268.307	4	↓ MOL2 SDF SMILES Flexibase

20359460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopentyl-2-[(2,6-difluorophenyl)amino]propanamide (2S)-N-cyclopentyl-2-[(2,6-diflu…

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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	5.57	-9.57	2	3	0	41	268.307	4	↓ MOL2 SDF SMILES Flexibase

20359558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopentyl-2-[(3,4-difluorophenyl)amino]propanamide (2R)-N-cyclopentyl-2-[(3,4-diflu…

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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)	3.55	5.61	-11.46	2	3	0	41	268.307	4	↓ MOL2 SDF SMILES Flexibase

20359560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopentyl-2-[(3,4-difluorophenyl)amino]propanamide (2S)-N-cyclopentyl-2-[(3,4-diflu…

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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)	3.55	5.61	-9.68	2	3	0	41	268.307	4	↓ MOL2 SDF SMILES Flexibase

20359929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopentyl-2-[(2-fluoro-4-methyl-phenyl)amino]propanamide (2R)-N-cyclopentyl-2-[(2-fluoro-…

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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)	3.84	6.25	-11.03	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

20359931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopentyl-2-[(2-fluoro-4-methyl-phenyl)amino]propanamide (2S)-N-cyclopentyl-2-[(2-fluoro-…

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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)	3.84	6.24	-11.01	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

20360124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopentyl-2-[(2-fluoro-5-methyl-phenyl)amino]propanamide (2R)-N-cyclopentyl-2-[(2-fluoro-…

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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)	3.84	6.24	-10.89	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

20360126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopentyl-2-[(2-fluoro-5-methyl-phenyl)amino]propanamide (2S)-N-cyclopentyl-2-[(2-fluoro-…

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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)	3.84	6.24	-10.84	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

20360585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopentyl-2-[[2-(difluoromethylsulfanyl)phenyl]amino]propanamide (2R)-N-cyclopentyl-2-[[2-(difluo…

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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)	4.24	6.86	-11.85	2	3	0	41	314.401	6	↓ MOL2 SDF SMILES Flexibase

20360586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopentyl-2-[[2-(difluoromethylsulfanyl)phenyl]amino]propanamide (2S)-N-cyclopentyl-2-[[2-(difluo…

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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)	4.24	6.86	-11.76	2	3	0	41	314.401	6	↓ MOL2 SDF SMILES Flexibase

20360635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-2-[(2-iodophenyl)amino]acetamide N-cyclopentyl-2-[(2-iodophenyl)a…

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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)	3.84	5.87	-10.03	2	3	0	41	344.196	4	↓ MOL2 SDF SMILES Flexibase

20361195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-2-[(2,6-difluorophenyl)amino]acetamide N-cyclopentyl-2-[(2,6-difluoroph…

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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)	3.03	4.65	-9.44	2	3	0	41	254.28	4	↓ MOL2 SDF SMILES Flexibase

20361475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-2-[(2-fluoro-5-methyl-phenyl)amino]acetamide N-cyclopentyl-2-[(2-fluoro-5-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)	3.34	5.42	-10.85	2	3	0	41	250.317	4	↓ MOL2 SDF SMILES Flexibase

20361637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chloro-2-fluoro-phenyl)amino]-N-cyclopentyl-acetamide 2-[(3-chloro-2-fluoro-phenyl)ami…

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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)	3.55	5.26	-12.42	2	3	0	41	270.735	4	↓ MOL2 SDF SMILES Flexibase

20362061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopentyl-2-[(3,5-difluorophenyl)amino]propanamide (2R)-N-cyclopentyl-2-[(3,5-diflu…

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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)	3.55	5.63	-8.46	2	3	0	41	268.307	4	↓ MOL2 SDF SMILES Flexibase

20362062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopentyl-2-[(3,5-difluorophenyl)amino]propanamide (2S)-N-cyclopentyl-2-[(3,5-diflu…

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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)	3.55	5.63	-8.39	2	3	0	41	268.307	4	↓ MOL2 SDF SMILES Flexibase

36157836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-cyano-3-fluoro-anilino)-N-cyclopentyl-acetamide 2-(2-cyano-3-fluoro-anilino)-N-c…

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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)	2.63	5.2	-16.87	2	4	0	65	261.3	4	↓ MOL2 SDF SMILES Flexibase

36157955

Analogs

36157959

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-cyano-3-fluoro-anilino)-N-cyclopentyl-propanamide (2S)-2-(2-cyano-3-fluoro-anilino…

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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)	3.12	5.9	-16.56	2	4	0	65	275.327	4	↓ MOL2 SDF SMILES Flexibase

36157959

Analogs

36157955

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-cyano-3-fluoro-anilino)-N-cyclopentyl-propanamide (2R)-2-(2-cyano-3-fluoro-anilino…

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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)	3.12	5.9	-16.55	2	4	0	65	275.327	4	↓ MOL2 SDF SMILES Flexibase

12536910

Analogs

37817687
37824868
6284995
6284998

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-2-(methyl-phenyl-amino)acetamide N-cyclopentyl-2-(methyl-phenyl-a…

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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)	3.05	6.62	-9.78	1	3	0	32	232.327	4	↓ MOL2 SDF SMILES Flexibase

36874927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-chloro-4-(difluoromethoxy)anilino]-N-(1-cyanocyclopentyl)acetamide 2-[3-chloro-4-(difluoromethoxy)a…

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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)	3.88	4.77	-16.1	2	5	0	74	343.761	6	↓ MOL2 SDF SMILES Flexibase

58315464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-cyanocyclopentyl)-2-(2-fluoro-N-methyl-anilino)acetamide N-(1-cyanocyclopentyl)-2-(2-fluo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	7.05	-18.07	1	4	0	56	275.327	4	↓ MOL2 SDF SMILES Flexibase

58324683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-cyanocyclopentyl)-2-(N-[(2S)-2-hydroxybutyl]anilino)acetamide N-(1-cyanocyclopentyl)-2-(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)	3.14	6.07	-16.61	2	5	0	76	315.417	7	↓ MOL2 SDF SMILES Flexibase

58324686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-cyanocyclopentyl)-2-(N-[(2R)-2-hydroxybutyl]anilino)acetamide N-(1-cyanocyclopentyl)-2-(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)	3.14	5.94	-16.63	2	5	0	76	315.417	7	↓ MOL2 SDF SMILES Flexibase

58331730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-cyanocyclopentyl)-2-(N-[(2S)-2-hydroxypropyl]anilino)acetamide N-(1-cyanocyclopentyl)-2-(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)	2.63	5.14	-17.79	2	5	0	76	301.39	6	↓ MOL2 SDF SMILES Flexibase

58331731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-cyanocyclopentyl)-2-(N-[(2R)-2-hydroxypropyl]anilino)acetamide N-(1-cyanocyclopentyl)-2-(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)	2.63	5.1	-15.09	2	5	0	76	301.39	6	↓ MOL2 SDF SMILES Flexibase

58341375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-2-(N-[(2S)-2-hydroxybutyl]anilino)acetamide N-cyclopentyl-2-(N-[(2S)-2-hydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	6.17	-9.91	2	4	0	53	290.407	7	↓ MOL2 SDF SMILES Flexibase

58341376

Analogs

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Popular Name: N-cyclopentyl-2-(N-[(2R)-2-hydroxybutyl]anilino)acetamide N-cyclopentyl-2-(N-[(2R)-2-hydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	6.04	-9.88	2	4	0	53	290.407	7	↓ MOL2 SDF SMILES Flexibase

62656904

Analogs

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Popular Name: N-cyclopentyl-2-[2-fluoro-5-(trifluoromethyl)anilino]acetamide N-cyclopentyl-2-[2-fluoro-5-(tri…

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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)	3.79	5.86	-8.12	2	3	0	41	304.287	5	↓ MOL2 SDF SMILES Flexibase

62832199

Analogs

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Popular Name: 5-amino-2-[[2-(cyclopentylamino)-2-oxo-ethyl]-methyl-amino]benzoic 5-amino-2-[[2-(cyclopentylamino)…

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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)	2.14	6.13	-50.02	3	6	-1	98	290.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	5.67	-44.36	4	6	0	100	291.351	5	↓ MOL2 SDF SMILES Flexibase

62833550

Analogs

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Popular Name: 3-amino-4-[[2-(cyclopentylamino)-2-oxo-ethyl]-methyl-amino]benzoic 3-amino-4-[[2-(cyclopentylamino)…

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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	5.99	-56.64	3	6	-1	98	290.343	5	↓ MOL2 SDF SMILES Flexibase

62834876

Analogs

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Popular Name: 2-(2-amino-N-[2-(cyclopentylamino)-2-oxo-ethyl]anilino)acetic 2-(2-amino-N-[2-(cyclopentylamin…

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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	6.7	-48.05	3	6	-1	98	290.343	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	6.41	-39.54	4	6	0	100	291.351	6	↓ MOL2 SDF SMILES Flexibase

69568133

Analogs

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Popular Name: 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxo-ethyl]amino]-N,6-dimethyl-benzamide 2-[[2-[(1-cyanocyclopentyl)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)	2.20	3.37	-22.63	3	6	0	94	314.389	5	↓ MOL2 SDF SMILES Flexibase

69736974

Analogs

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Popular Name: N-(1-cyanocyclopentyl)-2-[2-[(2R)-2-cyanopropyl]sulfanylanilino]acetamide N-(1-cyanocyclopentyl)-2-[2-[(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)	3.57	7.67	-17.54	2	5	0	89	342.468	7	↓ MOL2 SDF SMILES Flexibase

69736975

Analogs

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Popular Name: N-(1-cyanocyclopentyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide N-(1-cyanocyclopentyl)-2-[2-[(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)	3.57	7.67	-17.57	2	5	0	89	342.468	7	↓ MOL2 SDF SMILES Flexibase

49322214

Analogs

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Popular Name: (2S)-N-cyclopentyl-2-(2-nitroanilino)propanamide (2S)-N-cyclopentyl-2-(2-nitroani…

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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)	3.21	6.37	-16.72	2	6	0	87	277.324	5	↓ MOL2 SDF SMILES Flexibase

49322217

Analogs

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Popular Name: (2R)-N-cyclopentyl-2-(2-nitroanilino)propanamide (2R)-N-cyclopentyl-2-(2-nitroani…

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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)	3.21	6.45	-16.37	2	6	0	87	277.324	5	↓ MOL2 SDF SMILES Flexibase

37247361

Analogs

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Popular Name: (2S)-N-cyclopentyl-2-(4-propylanilino)propanamide (2S)-N-cyclopentyl-2-(4-propylan…

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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)	4.60	7.69	-7.15	2	3	0	41	274.408	6	↓ MOL2 SDF SMILES Flexibase

37247364

Analogs

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Popular Name: (2R)-N-cyclopentyl-2-(4-propylanilino)propanamide (2R)-N-cyclopentyl-2-(4-propylan…

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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)	4.60	7.69	-7.18	2	3	0	41	274.408	6	↓ MOL2 SDF SMILES Flexibase

37247507

Analogs

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Popular Name: N-cyclopentyl-2-(4-propylanilino)acetamide N-cyclopentyl-2-(4-propylanilino…

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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)	4.11	6.97	-7.04	2	3	0	41	260.381	6	↓ MOL2 SDF SMILES Flexibase

37249608

Analogs

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Popular Name: (2S)-2-(4-butylanilino)-N-cyclopentyl-propanamide (2S)-2-(4-butylanilino)-N-cyclop…

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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)	5.16	8.47	-7.12	2	3	0	41	288.435	7	↓ MOL2 SDF SMILES Flexibase

37249610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-butylanilino)-N-cyclopentyl-propanamide (2R)-2-(4-butylanilino)-N-cyclop…

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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)	5.16	8.47	-7.11	2	3	0	41	288.435	7	↓ 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 = 29779 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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Embed Link to Results

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