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ZINC Item

Suppliers, Protomers, & Similar Substances

53550866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-1-methyl-urea 1-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	3.81	8.5	-15.71	1	6	0	60	372.465	9	↓ MOL2 SDF SMILES Flexibase

53556822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-methyl-urea 1-[2-(3,4-dimethoxyphenyl)ethyl]…

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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	9.18	-15.66	1	5	0	51	360.429	8	↓ MOL2 SDF SMILES Flexibase

54651197

Analogs

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Popular Name: 1-[2-(2,6-dichlorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]urea 1-[2-(2,6-dichlorophenyl)ethyl]-…

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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)	3.68	4.61	-12.31	3	5	0	71	383.275	7	↓ MOL2 SDF SMILES Flexibase

24986846

Analogs

39291209

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-bis[2-(3,4-diethoxyphenyl)ethyl]urea 1,3-bis[2-(3,4-diethoxyphenyl)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)	4.15	9.65	-23.3	2	7	0	78	444.572	14	↓ MOL2 SDF SMILES Flexibase

54757002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]urea 1-[2-(2,5-dimethoxyphenyl)ethyl]…

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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)	3.37	7.36	-49.69	3	6	1	64	390.479	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	4.83	-12.61	2	6	0	63	389.471	9	↓ MOL2 SDF SMILES Flexibase

54758616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea 1-[2-(2,5-dimethoxyphenyl)ethyl]…

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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)	3.35	7.36	-48.01	3	6	1	64	390.479	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	5.48	-13.05	2	6	0	63	389.471	9	↓ MOL2 SDF SMILES Flexibase

54758619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea 1-[2-(2,5-dimethoxyphenyl)ethyl]…

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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)	3.35	7.37	-48.48	3	6	1	64	390.479	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	4.85	-12.13	2	6	0	63	389.471	9	↓ MOL2 SDF SMILES Flexibase

54759187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea 1-[2-(2,5-dimethoxyphenyl)ethyl]…

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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)	3.45	5.49	-15.07	2	6	0	69	358.438	9	↓ MOL2 SDF SMILES Flexibase

56740117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[2-(4-fluorophenyl)ethyl]-1-methyl-urea 3-[(2R)-2-(dimethylamino)-2-(4-f…

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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)	4.29	11.18	-48.66	2	4	1	37	362.444	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	8.67	-11.06	1	4	0	36	361.436	7	↓ MOL2 SDF SMILES Flexibase

56740118

Analogs

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Popular Name: 3-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[2-(4-fluorophenyl)ethyl]-1-methyl-urea 3-[(2S)-2-(dimethylamino)-2-(4-f…

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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)	4.29	11.21	-49.86	2	4	1	37	362.444	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	8.79	-10.56	1	4	0	36	361.436	7	↓ MOL2 SDF SMILES Flexibase

56761491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea 1-[(1S)-2-(4-hydroxyphenyl)-1-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	5.04	-14.84	3	5	0	71	328.412	7	↓ MOL2 SDF SMILES Flexibase

56761493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea 1-[(1R)-2-(4-hydroxyphenyl)-1-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	5.03	-14.91	3	5	0	71	328.412	7	↓ MOL2 SDF SMILES Flexibase

57984170

Analogs

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Popular Name: 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-phenethyl-urea 1-[(2R)-2-hydroxy-2-[4-(trifluor…

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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	4.27	-11.98	3	5	0	71	368.355	8	↓ MOL2 SDF SMILES Flexibase

57984175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-phenethyl-urea 1-[(2S)-2-hydroxy-2-[4-(trifluor…

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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	4.18	-11.98	3	5	0	71	368.355	8	↓ MOL2 SDF SMILES Flexibase

57984347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]urea 1-[2-(4-fluorophenyl)ethyl]-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)	3.50	4.33	-13.28	3	5	0	71	386.345	8	↓ MOL2 SDF SMILES Flexibase

57984351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-fluorophenyl)ethyl]-3-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]urea 1-[2-(4-fluorophenyl)ethyl]-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)	3.50	4.24	-13.32	3	5	0	71	386.345	8	↓ MOL2 SDF SMILES Flexibase

57988719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-fluorophenyl)ethyl]-3-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]urea 1-[2-(2-fluorophenyl)ethyl]-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)	3.45	4.3	-13.09	3	5	0	71	386.345	8	↓ MOL2 SDF SMILES Flexibase

57988724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-fluorophenyl)ethyl]-3-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]urea 1-[2-(2-fluorophenyl)ethyl]-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)	3.45	4.22	-13.06	3	5	0	71	386.345	8	↓ MOL2 SDF SMILES Flexibase

57994837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2R)-2-methoxy-2-phenyl-ethyl]urea 1-[(2R)-2-hydroxy-2-[4-(trifluor…

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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	3.43	-11.89	3	6	0	80	398.381	9	↓ MOL2 SDF SMILES Flexibase

57994838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-2-methoxy-2-phenyl-ethyl]urea 1-[(2R)-2-hydroxy-2-[4-(trifluor…

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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	3.33	-12.03	3	6	0	80	398.381	9	↓ MOL2 SDF SMILES Flexibase

57994839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2R)-2-methoxy-2-phenyl-ethyl]urea 1-[(2S)-2-hydroxy-2-[4-(trifluor…

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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	3.34	-11.93	3	6	0	80	398.381	9	↓ MOL2 SDF SMILES Flexibase

57994840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-2-methoxy-2-phenyl-ethyl]urea 1-[(2S)-2-hydroxy-2-[4-(trifluor…

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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	3.25	-12.15	3	6	0	80	398.381	9	↓ MOL2 SDF SMILES Flexibase

58311664

Analogs

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Popular Name: 1-[(2R)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea 1-[(2R)-2-(3-fluorophenyl)-2-hyd…

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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)	2.51	3.89	-13.16	3	5	0	71	332.375	7	↓ MOL2 SDF SMILES Flexibase

58311667

Analogs

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Popular Name: 1-[(2S)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea 1-[(2S)-2-(3-fluorophenyl)-2-hyd…

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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)	2.51	3.8	-13.1	3	5	0	71	332.375	7	↓ MOL2 SDF SMILES Flexibase

2091415

Analogs

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Popular Name: (2R)-2-(homoveratrylcarbamoylamino)-3-phenyl-propionic-acid-methyl-ester (2R)-2-(homoveratrylcarbamoylami…

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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	7.96	-18.32	2	7	0	86	386.448	10	↓ MOL2 SDF SMILES Flexibase

2092145

Analogs

2403062
5158249
6464166
6575201
6595338

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Popular Name: (2S)-2-(phenethylcarbamoylamino)-3-phenyl-propionate (2S)-2-(phenethylcarbamoylamino)…

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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)	1.13	8.67	-55.97	2	5	-1	81	311.361	7	↓ MOL2 SDF SMILES Flexibase

69072342

Analogs

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Popular Name: 1-[2-(4-fluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxy-ethyl]urea 1-[2-(4-fluorophenyl)ethyl]-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)	2.67	4.51	-13.41	3	4	0	61	320.339	6	↓ MOL2 SDF SMILES Flexibase

69072345

Analogs

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Popular Name: 1-[2-(4-fluorophenyl)ethyl]-3-[(2R)-2-(3-fluorophenyl)-2-hydroxy-ethyl]urea 1-[2-(4-fluorophenyl)ethyl]-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)	2.67	4.6	-13.27	3	4	0	61	320.339	6	↓ MOL2 SDF SMILES Flexibase

69075625

Analogs

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Popular Name: 1-[(2R)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea 1-[(2R)-2-(3-fluorophenyl)-2-hyd…

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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)	2.56	3.84	-13.66	3	5	0	71	332.375	7	↓ MOL2 SDF SMILES Flexibase

69075628

Analogs

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Popular Name: 1-[(2S)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea 1-[(2S)-2-(3-fluorophenyl)-2-hyd…

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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)	2.56	3.76	-13.81	3	5	0	71	332.375	7	↓ MOL2 SDF SMILES Flexibase

65492972

Analogs

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Popular Name: 1,3-bis[(1S)-2-(2,6-difluorophenyl)-1-methyl-ethyl]urea 1,3-bis[(1S)-2-(2,6-difluorophen…

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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)	4.48	9.85	-10.5	2	3	0	41	368.374	6	↓ MOL2 SDF SMILES Flexibase

65492974

Analogs

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Popular Name: 1-[(1S)-2-(2,6-difluorophenyl)-1-methyl-ethyl]-3-[(1R)-2-(2,6-difluorophenyl)-1-methyl-ethyl]urea 1-[(1S)-2-(2,6-difluorophenyl)-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)	4.48	9.83	-11.25	2	3	0	41	368.374	6	↓ MOL2 SDF SMILES Flexibase

65492977

Analogs

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Popular Name: 1,3-bis[(1R)-2-(2,6-difluorophenyl)-1-methyl-ethyl]urea 1,3-bis[(1R)-2-(2,6-difluorophen…

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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)	4.48	9.81	-10.48	2	3	0	41	368.374	6	↓ MOL2 SDF SMILES Flexibase

65502161

Analogs

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Popular Name: 1-[(1R)-1-benzyl-2-hydroxy-ethyl]-3-[2-(2-chlorophenyl)ethyl]urea 1-[(1R)-1-benzyl-2-hydroxy-ethyl…

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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	5.75	-11.15	3	4	0	61	332.831	7	↓ MOL2 SDF SMILES Flexibase

65522877

Analogs

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Popular Name: 3-[2-[2-(3-chlorophenyl)ethylcarbamoylamino]ethyl]benzamide 3-[2-[2-(3-chlorophenyl)ethylcar…

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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)	2.81	4.83	-18.93	4	5	0	84	345.83	7	↓ MOL2 SDF SMILES Flexibase

65539272

Analogs

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Popular Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[(2R)-2-(dimethylamino)-2-phenyl-ethyl]urea 1-[2-(2,5-dimethoxyphenyl)ethyl]…

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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	7.3	-44.45	3	6	1	64	372.489	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	5.41	-12.54	2	6	0	63	371.481	9	↓ MOL2 SDF SMILES Flexibase

66977516

Analogs

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Popular Name: 1-ethyl-3-[(1S)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-1-[(1S)-2-(4-methoxyphenyl)-1-methyl-ethyl]urea 1-ethyl-3-[(1S)-2-(4-hydroxyphen…

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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)	4.77	8.95	-14.56	2	5	0	62	370.493	8	↓ MOL2 SDF SMILES Flexibase

66977517

Analogs

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Popular Name: 1-ethyl-3-[(1S)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-1-[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]urea 1-ethyl-3-[(1S)-2-(4-hydroxyphen…

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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)	4.77	8.41	-13.98	2	5	0	62	370.493	8	↓ MOL2 SDF SMILES Flexibase

66977518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[(1R)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-1-[(1S)-2-(4-methoxyphenyl)-1-methyl-ethyl]urea 1-ethyl-3-[(1R)-2-(4-hydroxyphen…

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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)	4.77	9	-13.76	2	5	0	62	370.493	8	↓ MOL2 SDF SMILES Flexibase

66977519

Analogs

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Popular Name: 1-ethyl-3-[(1R)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-1-[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]urea 1-ethyl-3-[(1R)-2-(4-hydroxyphen…

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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)	4.77	8.51	-14.08	2	5	0	62	370.493	8	↓ MOL2 SDF SMILES Flexibase

66978467

Analogs

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Popular Name: N-[4-[2-[[ethyl-[(1S)-2-(4-methoxyphenyl)-1-methyl-ethyl]carbamoyl]amino]ethyl]phenyl]acetamide N-[4-[2-[[ethyl-[(1S)-2-(4-metho…

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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)	4.13	9.72	-20.38	2	6	0	71	397.519	9	↓ MOL2 SDF SMILES Flexibase

66978468

Analogs

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Popular Name: N-[4-[2-[[ethyl-[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]carbamoyl]amino]ethyl]phenyl]acetamide N-[4-[2-[[ethyl-[(1R)-2-(4-metho…

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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)	4.13	9.24	-19.8	2	6	0	71	397.519	9	↓ MOL2 SDF SMILES Flexibase

69914207

Analogs

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Popular Name: 1-[2-(2,4-difluorophenyl)ethyl]-3-phenethyl-urea 1-[2-(2,4-difluorophenyl)ethyl]-…

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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)	3.61	7.66	-12.72	2	3	0	41	304.34	6	↓ MOL2 SDF SMILES Flexibase

67507518

Analogs

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Popular Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2S)-2-(dimethylamino)-2-(p-tolyl)ethyl]urea 1-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	3.26	8.54	-48.18	3	6	1	64	386.516	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	6.27	-13.62	2	6	0	63	385.508	9	↓ MOL2 SDF SMILES Flexibase

49407034

Analogs

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Popular Name: 1-[(2R)-2-(dimethylamino)-2-phenyl-ethyl]-3-phenethyl-urea 1-[(2R)-2-(dimethylamino)-2-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)	3.16	8.66	-43	3	4	1	46	312.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.13	-9.56	2	4	0	44	311.429	7	↓ MOL2 SDF SMILES Flexibase

49407037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(dimethylamino)-2-phenyl-ethyl]-3-phenethyl-urea 1-[(2S)-2-(dimethylamino)-2-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)	3.16	8.67	-43.66	3	4	1	46	312.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.24	-9.18	2	4	0	44	311.429	7	↓ MOL2 SDF SMILES Flexibase

49407092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(dimethylamino)-2-phenyl-ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea 1-[(2R)-2-(dimethylamino)-2-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)	3.22	7.97	-44.92	3	5	1	55	342.463	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.43	-11.28	2	5	0	54	341.455	8	↓ MOL2 SDF SMILES Flexibase

49407095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(dimethylamino)-2-phenyl-ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea 1-[(2S)-2-(dimethylamino)-2-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)	3.22	7.97	-45.67	3	5	1	55	342.463	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.54	-10.93	2	5	0	54	341.455	8	↓ MOL2 SDF SMILES Flexibase

49407986

Analogs

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Popular Name: 1-[(2S)-2-(dimethylamino)-2-(p-tolyl)ethyl]-3-phenethyl-urea 1-[(2S)-2-(dimethylamino)-2-(p-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	9.34	-43.11	3	4	1	46	326.464	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.11	-9.14	2	4	0	44	325.456	7	↓ MOL2 SDF SMILES Flexibase

49407989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(dimethylamino)-2-(p-tolyl)ethyl]-3-phenethyl-urea 1-[(2R)-2-(dimethylamino)-2-(p-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	9.34	-43.71	3	4	1	46	326.464	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	7.31	-10.16	2	4	0	44	325.456	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 79304
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 = 79304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79304&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": "79304"        

    });
</script>

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