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ZINC Item

Suppliers, Protomers, & Similar Substances

10506785

Analogs

10506791

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,4-dimethylphenyl)-N-(1-phenylethyl)prop-2-enamide 3-(2,4-dimethylphenyl)-N-(1-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)	4.37	1.2	-8.06	1	2	0	29	279.383	4	↓ MOL2 SDF SMILES Flexibase

10506791

Analogs

10506785

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,4-dimethylphenyl)-N-(1-phenylethyl)prop-2-enamide 3-(2,4-dimethylphenyl)-N-(1-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)	4.37	1.2	-8.07	1	2	0	29	279.383	4	↓ MOL2 SDF SMILES Flexibase

10511568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[3-(4-cyanophenyl)prop-2-enoyl-methyl-amino]methyl]-N-methyl-benzamide 4-[[3-(4-cyanophenyl)prop-2-enoy…

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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)	2.36	1.54	-16.88	1	5	0	73	333.391	5	↓ MOL2 SDF SMILES Flexibase

10511613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[3-(3,5-dichlorophenyl)prop-2-enoyl-methyl-amino]methyl]-N-methyl-benzamide 4-[[3-(3,5-dichlorophenyl)prop-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)	3.89	-0.12	-12.82	1	4	0	49	377.271	5	↓ MOL2 SDF SMILES Flexibase

10512304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-3-[4-(difluoromethoxy)-5-methoxy-2-nitro-phenyl]-N-ethyl-prop-2-enamide N-benzyl-3-[4-(difluoromethoxy)-…

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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)	3.70	4.12	-20.65	0	7	0	84	406.385	9	↓ MOL2 SDF SMILES Flexibase

27315391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-chloro-4,5-dimethoxy-phenyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-prop-2-enamide (E)-3-(3-chloro-4,5-dimethoxy-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)	3.90	9.12	-11.5	0	5	0	48	375.852	7	↓ MOL2 SDF SMILES Flexibase

27315623

Analogs

25471754
25471766
7272241

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-ethoxy-3-methoxy-phenyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-prop-2-enamide (E)-3-(4-ethoxy-3-methoxy-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)	3.47	9.47	-13.34	0	5	0	48	355.434	8	↓ MOL2 SDF SMILES Flexibase

27315705

Analogs

6308568
23325891

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-allyloxy-3-methoxy-phenyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-prop-2-enamide (E)-3-(4-allyloxy-3-methoxy-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)	3.74	10	-13.42	0	5	0	48	367.445	9	↓ MOL2 SDF SMILES Flexibase

45413836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(2-amino-2-oxo-ethoxy)phenyl]-N-[(1R)-1-(4-isopropoxyphenyl)ethyl]prop-2-enamide (E)-3-[4-(2-amino-2-oxo-ethoxy)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)	3.31	6.92	-18.51	3	6	0	91	382.46	9	↓ MOL2 SDF SMILES Flexibase

45413837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(2-amino-2-oxo-ethoxy)phenyl]-N-[(1S)-1-(4-isopropoxyphenyl)ethyl]prop-2-enamide (E)-3-[4-(2-amino-2-oxo-ethoxy)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)	3.31	6.93	-18.54	3	6	0	91	382.46	9	↓ MOL2 SDF SMILES Flexibase

20119712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, N-(3-amino-3-oxopropyl)-3-(2-chlorophenyl)-N-(phenylmethyl)- 2-propenamide, N-(3-amino-3-oxop…

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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)	2.87	8.11	-14.86	2	4	0	63	342.826	7	↓ MOL2 SDF SMILES Flexibase

20119714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, N-(3-amino-3-oxopropyl)-3-(2-methoxyphenyl)-N-(phenylmethyl)- 2-propenamide, N-(3-amino-3-oxop…

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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)	2.25	7.06	-16.02	2	5	0	73	338.407	8	↓ MOL2 SDF SMILES Flexibase

20119725

Analogs

34943034
34943215
34945039
34945040
34945544

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, N-(3-amino-3-oxopropyl)-3-phenyl-N-(phenylmethyl)- 2-propenamide, N-(3-amino-3-oxop…

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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)	2.42	7.68	-13.39	2	4	0	63	308.381	7	↓ MOL2 SDF SMILES Flexibase

20119790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, N-(3-amino-3-oxopropyl)-3-(4-methoxyphenyl)-N-(phenylmethyl)- 2-propenamide, N-(3-amino-3-oxop…

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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)	2.47	7	-14.51	2	5	0	73	338.407	8	↓ MOL2 SDF SMILES Flexibase

20119805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, N-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)-N-(phenylmethyl)- 2-propenamide, N-(3-amino-3-oxop…

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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)	2.06	6.92	-16.81	2	6	0	82	368.433	9	↓ MOL2 SDF SMILES Flexibase

20119808

Analogs

34943034
34943215
34945544
34945545

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, N-(3-amino-3-oxopropyl)-3-(4-methylphenyl)-N-(phenylmethyl)- 2-propenamide, N-(3-amino-3-oxop…

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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)	2.86	8.33	-13.41	2	4	0	63	322.408	7	↓ MOL2 SDF SMILES Flexibase

20119852

Analogs

39881963
39964240

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, 2-(acetylamino)-N-(3-amino-3-oxopropyl)-3-phenyl-N-(phenylmethyl)- 2-propenamide, 2-(acetylamino)-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)	1.67	8.38	-22.48	3	6	0	93	365.433	8	↓ MOL2 SDF SMILES Flexibase

20119863

Analogs

39882193
39964241

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, 2-(acetylamino)-N-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)-N-(phenylmethyl)- 2-propenamide, 2-(acetylamino)-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)	1.32	7.53	-25.81	3	8	0	111	425.485	10	↓ MOL2 SDF SMILES Flexibase

20119864

Analogs

39964242

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, 2-(acetylamino)-N-(3-amino-3-oxopropyl)-3-(3-nitrophenyl)-N-(phenylmethyl)- 2-propenamide, 2-(acetylamino)-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)	1.61	8.95	-27.34	3	9	0	138	410.43	9	↓ MOL2 SDF SMILES Flexibase

20119868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-acetamido-N-(3-amino-3-oxo-propyl)-N-benzyl-3-(o-tolyl)prop-2-enamide (E)-2-acetamido-N-(3-amino-3-oxo…

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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)	1.89	7.32	-21.86	3	6	0	93	379.46	8	↓ MOL2 SDF SMILES Flexibase

20120012

Analogs

34943083
34943085
34943156
34943158
34943217

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, N-(3-amino-3-oxopropyl)-3-(4-nitrophenyl)-N-(phenylmethyl)- 2-propenamide, N-(3-amino-3-oxop…

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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)	2.38	8.34	-16.84	2	7	0	109	353.378	8	↓ MOL2 SDF SMILES Flexibase

20120018

Analogs

34948525

Draw Identity 99% 90% 80% 70%

Popular Name: 2-propenamide, N-(3-amino-3-oxopropyl)-3-(4-ethoxyphenyl)-N-(phenylmethyl)- 2-propenamide, N-(3-amino-3-oxop…

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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)	2.85	7.92	-14.24	2	5	0	73	352.434	9	↓ MOL2 SDF SMILES Flexibase

52898820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[[4-(2-aminoethyl)phenyl]methyl]-3-phenyl-prop-2-enamide (E)-N-[[4-(2-aminoethyl)phenyl]m…

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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)	2.15	6.63	-53.41	4	3	1	57	281.379	6	↓ MOL2 SDF SMILES Flexibase

36112592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-prop-2-enamide (E)-3-(3-chlorophenyl)-N-[(4-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)	4.12	9.73	-11.2	0	3	0	30	315.8	5	↓ MOL2 SDF SMILES Flexibase

20887409

Analogs

1505930
4966320

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-acetamido-N-[(4-chlorophenyl)methyl]-3-phenyl-prop-2-enamide (Z)-2-acetamido-N-[(4-chlorophen…

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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)	3.10	8.22	-13	2	4	0	58	328.799	5	↓ MOL2 SDF SMILES Flexibase

12021963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-benzyl-N-(2-hydroxyethyl)-3-phenyl-prop-2-enamide (E)-N-benzyl-N-(2-hydroxyethyl)-…

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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)	2.78	7.75	-11.46	1	3	0	41	281.355	6	↓ MOL2 SDF SMILES Flexibase

36339238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(1R)-1-(4-isopropylphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (E)-N-[(1R)-1-(4-isopropylphenyl…

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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)	4.87	9.74	-12.41	1	5	0	57	383.488	8	↓ MOL2 SDF SMILES Flexibase

36339240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(1S)-1-(4-isopropylphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (E)-N-[(1S)-1-(4-isopropylphenyl…

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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)	4.87	9.75	-12.47	1	5	0	57	383.488	8	↓ MOL2 SDF SMILES Flexibase

36339249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(4-isopropylphenyl)ethyl]prop-2-enamide (E)-3-(3,4-dimethoxyphenyl)-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)	4.89	9.8	-11.6	1	4	0	48	353.462	7	↓ MOL2 SDF SMILES Flexibase

36339251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-(4-isopropylphenyl)ethyl]prop-2-enamide (E)-3-(3,4-dimethoxyphenyl)-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)	4.89	9.81	-11.63	1	4	0	48	353.462	7	↓ MOL2 SDF SMILES Flexibase

12404098

Analogs

39882193
8555002

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	2.32	2.07	-19.09	1	6	0	68	368.433	7	↓ MOL2 SDF SMILES Flexibase

12854858

Analogs

6295466

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methyl-prop-2-enamide (E)-3-(2-chlorophenyl)-N-[(2-chl…

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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)	4.49	10.5	-9.35	0	2	0	20	320.219	4	↓ MOL2 SDF SMILES Flexibase

13008472

Analogs

13008473
25763414
34968327

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-benzyl-N-sec-butyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (E)-N-benzyl-N-sec-butyl-3-(3,4,…

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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	11.02	-13.42	0	5	0	48	383.488	9	↓ MOL2 SDF SMILES Flexibase

13008473

Analogs

25763414
34968327
13008472

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-benzyl-N-sec-butyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (E)-N-benzyl-N-sec-butyl-3-(3,4,…

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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	10.97	-13.41	0	5	0	48	383.488	9	↓ MOL2 SDF SMILES Flexibase

13010293

Analogs

6305718

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Popular Name: (E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide (E)-N-[[4-(difluoromethoxy)pheny…

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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)	3.92	7.46	-10.33	1	3	0	38	321.298	6	↓ MOL2 SDF SMILES Flexibase

13011798

Analogs

25748847

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[3-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]propanamide 2-methyl-N-[3-[[[(E)-3-(3,4,5-tr…

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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	7.34	-17.86	2	7	0	86	412.486	9	↓ MOL2 SDF SMILES Flexibase

13252854

Analogs

13166208

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-3-[(4-chlorophenyl)methylamino]-3-oxo-prop-1-enyl]benzoic 4-[(E)-3-[(4-chlorophenyl)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)	3.76	7.95	-52.82	1	4	-1	69	314.748	5	↓ MOL2 SDF SMILES Flexibase

13252864

Analogs

13166201
13166329

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-3-(benzylamino)-3-oxo-prop-1-enyl]benzoic 4-[(E)-3-(benzylamino)-3-oxo-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)	3.08	7.43	-52.76	1	4	-1	69	280.303	5	↓ MOL2 SDF SMILES Flexibase

13254307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-3-[(3-chlorophenyl)methylamino]-3-oxo-prop-1-enyl]benzoic 4-[(E)-3-[(3-chlorophenyl)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)	3.73	7.94	-53.13	1	4	-1	69	314.748	5	↓ MOL2 SDF SMILES Flexibase

13254415

Analogs

13166202

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-3-[(4-methoxyphenyl)methylamino]-3-oxo-prop-1-enyl]benzoic 4-[(E)-3-[(4-methoxyphenyl)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)	3.14	6.73	-54.03	1	5	-1	78	310.329	6	↓ MOL2 SDF SMILES Flexibase

13254982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-3-[(2,4-dichlorophenyl)methylamino]-3-oxo-prop-1-enyl]benzoic 4-[(E)-3-[(2,4-dichlorophenyl)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)	4.36	8.39	-53	1	4	-1	69	349.193	5	↓ MOL2 SDF SMILES Flexibase

13255318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxo-prop-1-enyl]benzoic 4-[(E)-3-[(2-methoxyphenyl)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)	3.09	6.77	-54.37	1	5	-1	78	310.329	6	↓ MOL2 SDF SMILES Flexibase

13255554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-3-[(4-fluorophenyl)methylamino]-3-oxo-prop-1-enyl]benzoic 4-[(E)-3-[(4-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)	3.24	7.5	-53.33	1	4	-1	69	298.293	5	↓ MOL2 SDF SMILES Flexibase

13256838

Analogs

13173660
13173661
13174823
13174825

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Popular Name: (3S)-3-(4-chlorophenyl)-3-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[(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)	3.56	10.82	-49.71	1	4	-1	69	356.829	7	↓ MOL2 SDF SMILES Flexibase

13256839

Analogs

13173660
13173661
13174823
13174825

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic (3R)-3-(4-chlorophenyl)-3-[[(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)	3.56	10.13	-53.52	1	4	-1	69	356.829	7	↓ MOL2 SDF SMILES Flexibase

13256858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[[(E)-3-(2-methoxy-5-methyl-phenyl)prop-2-enoyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[(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)	2.90	9.45	-53.55	1	5	-1	78	372.828	7	↓ MOL2 SDF SMILES Flexibase

13256859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[[(E)-3-(2-methoxy-5-methyl-phenyl)prop-2-enoyl]amino]propanoic (3R)-3-(4-chlorophenyl)-3-[[(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)	2.90	8.72	-57.29	1	5	-1	78	372.828	7	↓ MOL2 SDF SMILES Flexibase

13256980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxy-phenyl]prop-2-enoyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[(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)	2.84	9.04	-55.61	1	6	-1	88	424.807	9	↓ MOL2 SDF SMILES Flexibase

13256981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxy-phenyl]prop-2-enoyl]amino]propanoic (3R)-3-(4-chlorophenyl)-3-[[(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)	2.84	8.3	-60.57	1	6	-1	88	424.807	9	↓ MOL2 SDF SMILES Flexibase

13257192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-3-[…

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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)	2.53	8.83	-59.21	1	6	-1	88	382.436	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9367
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 = 9367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9367&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": "9367"        

    });
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