ZINC 12

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ZINC Item

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53659416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,3-dimethylbutyl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-(3,3-dimethylbutyl)-2-[(4R)-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)	2.68	4.75	-14.93	2	6	0	79	337.445	6	↓ MOL2 SDF SMILES Flexibase

53659419

Analogs

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Popular Name: N-(3,3-dimethylbutyl)-2-[(4S)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-(3,3-dimethylbutyl)-2-[(4S)-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)	2.68	4.75	-13.57	2	6	0	79	337.445	6	↓ MOL2 SDF SMILES Flexibase

53659671

Analogs

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Popular Name: N-[(2R)-2-cyanopropyl]-N-ethyl-2-[(4S)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-[(2R)-2-cyanopropyl]-N-ethyl-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)	1.36	6.28	-17.4	1	7	0	94	348.428	6	↓ MOL2 SDF SMILES Flexibase

53659674

Analogs

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Popular Name: N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(4S)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-[(2S)-2-cyanopropyl]-N-ethyl-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)	1.36	6.26	-18.46	1	7	0	94	348.428	6	↓ MOL2 SDF SMILES Flexibase

53659678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-cyanopropyl]-N-ethyl-2-[(4R)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-[(2R)-2-cyanopropyl]-N-ethyl-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)	1.36	6.28	-16.07	1	7	0	94	348.428	6	↓ MOL2 SDF SMILES Flexibase

53659682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-cyanopropyl]-N-ethyl-2-[(4R)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-[(2S)-2-cyanopropyl]-N-ethyl-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)	1.36	6.26	-17.06	1	7	0	94	348.428	6	↓ MOL2 SDF SMILES Flexibase

58306695

Analogs

38002231
38002232

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Popular Name: 2-[(4S)-4-(5-bromo-2-thienyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]-N-propyl-acetamide 2-[(4S)-4-(5-bromo-2-thienyl)-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)	2.52	3.81	-14.92	2	6	0	79	374.26	5	↓ MOL2 SDF SMILES Flexibase

58306697

Analogs

38002231
38002232

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-4-(5-bromo-2-thienyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]-N-propyl-acetamide 2-[(4R)-4-(5-bromo-2-thienyl)-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)	2.52	3.81	-13.29	2	6	0	79	374.26	5	↓ MOL2 SDF SMILES Flexibase

69167599

Analogs

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Popular Name: 3-[(4R)-4-(5-bromo-2-thienyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]propanamide 3-[(4R)-4-(5-bromo-2-thienyl)-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)	1.04	1.13	-11.93	3	6	0	93	346.206	4	↓ MOL2 SDF SMILES Flexibase

69167602

Analogs

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Popular Name: 3-[(4S)-4-(5-bromo-2-thienyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]propanamide 3-[(4S)-4-(5-bromo-2-thienyl)-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)	1.04	1.14	-12.96	3	6	0	93	346.206	4	↓ MOL2 SDF SMILES Flexibase

54915996

Analogs

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Popular Name: N-(2-isopentyloxyethyl)-2-[(4S)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-(2-isopentyloxyethyl)-2-[(4S)-…

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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)	2.35	4.46	-15.3	2	7	0	88	367.471	9	↓ MOL2 SDF SMILES Flexibase

54915997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-isopentyloxyethyl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-(2-isopentyloxyethyl)-2-[(4R)-…

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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)	2.35	4.46	-13.99	2	7	0	88	367.471	9	↓ MOL2 SDF SMILES Flexibase

54915998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-butoxyethyl)-2-[(4S)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-(2-butoxyethyl)-2-[(4S)-4-meth…

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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)	2.13	3.95	-15.38	2	7	0	88	353.444	9	↓ MOL2 SDF SMILES Flexibase

54915999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-butoxyethyl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetamide N-(2-butoxyethyl)-2-[(4R)-4-meth…

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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)	2.13	3.95	-14.05	2	7	0	88	353.444	9	↓ MOL2 SDF SMILES Flexibase

69657684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-(2-bromoallyl)-5-methyl-5-(2-thienyl)imidazolidine-2,4-dione (5R)-3-(2-bromoallyl)-5-methyl-5…

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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)	2.21	4.75	-8.05	1	4	0	49	315.192	3	↓ MOL2 SDF SMILES Flexibase

69657687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-(2-bromoallyl)-5-methyl-5-(2-thienyl)imidazolidine-2,4-dione (5S)-3-(2-bromoallyl)-5-methyl-5…

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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)	2.21	4.75	-7.78	1	4	0	49	315.192	3	↓ MOL2 SDF SMILES Flexibase

65498937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-isopentyl-5-methyl-5-(2-thienyl)imidazolidine-2,4-dione (5S)-3-isopentyl-5-methyl-5-(2-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)	2.76	5.63	-7.46	1	4	0	49	266.366	4	↓ MOL2 SDF SMILES Flexibase

65498943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-isopentyl-5-methyl-5-(2-thienyl)imidazolidine-2,4-dione (5R)-3-isopentyl-5-methyl-5-(2-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)	2.76	5.63	-7.26	1	4	0	49	266.366	4	↓ MOL2 SDF SMILES Flexibase

66969205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4R)-4-(5-chloro-2-thienyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]propanamide 3-[(4R)-4-(5-chloro-2-thienyl)-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)	0.91	1.03	-11.89	3	6	0	93	301.755	4	↓ MOL2 SDF SMILES Flexibase

66969206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4S)-4-(5-chloro-2-thienyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]propanamide 3-[(4S)-4-(5-chloro-2-thienyl)-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)	0.91	1.03	-12.93	3	6	0	93	301.755	4	↓ MOL2 SDF SMILES Flexibase

65588325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-(2-tert-butoxyethyl)-5-methyl-5-(2-thienyl)imidazolidine-2,4-dione (5R)-3-(2-tert-butoxyethyl)-5-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)	2.27	4.78	-9.13	1	5	0	59	296.392	5	↓ MOL2 SDF SMILES Flexibase

65588326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-(2-tert-butoxyethyl)-5-methyl-5-(2-thienyl)imidazolidine-2,4-dione (5S)-3-(2-tert-butoxyethyl)-5-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)	2.27	4.78	-8.9	1	5	0	59	296.392	5	↓ MOL2 SDF SMILES Flexibase

69770285

Analogs

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Popular Name: methyl 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)	1.90	4.72	-12.42	1	6	0	76	347.19	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	2.27	-41.19	0	6	-1	82	346.182	4	↓ MOL2 SDF SMILES Flexibase

69770286

Analogs

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Popular Name: methyl 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)	1.90	4.71	-11.07	1	6	0	76	347.19	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	2.27	-40.64	0	6	-1	82	346.182	4	↓ MOL2 SDF SMILES Flexibase

70091082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-4-methyl-4-(3-methyl-2-thienyl)-2,5-dioxo-imidazolidin-1-yl]acetic 2-[(4S)-4-methyl-4-(3-methyl-2-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)	-0.19	4.48	-52.83	1	6	-1	90	267.286	3	↓ MOL2 SDF SMILES Flexibase

70091083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-4-methyl-4-(3-methyl-2-thienyl)-2,5-dioxo-imidazolidin-1-yl]acetic 2-[(4R)-4-methyl-4-(3-methyl-2-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)	-0.19	4.44	-55.24	1	6	-1	90	267.286	3	↓ MOL2 SDF SMILES Flexibase

41202023

Analogs

41202026

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-4-ethyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetic 2-[(4R)-4-ethyl-2,5-dioxo-4-(2-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)	-0.06	4.7	-51.77	1	6	-1	90	267.286	4	↓ MOL2 SDF SMILES Flexibase

41202026

Analogs

41202023

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-4-ethyl-2,5-dioxo-4-(2-thienyl)imidazolidin-1-yl]acetic 2-[(4S)-4-ethyl-2,5-dioxo-4-(2-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)	-0.06	4.8	-50.66	1	6	-1	90	267.286	4	↓ MOL2 SDF SMILES Flexibase

41204259

Analogs

41204261
37011698
37011699

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Popular Name: 2-[(4S)-4-(5-ethyl-2-thienyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]acetic 2-[(4S)-4-(5-ethyl-2-thienyl)-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)	0.23	5.55	-51.45	1	6	-1	90	281.313	4	↓ MOL2 SDF SMILES Flexibase

41204261

Analogs

41204259
37011698
37011699

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Popular Name: 2-[(4R)-4-(5-ethyl-2-thienyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]acetic 2-[(4R)-4-(5-ethyl-2-thienyl)-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)	0.23	5.54	-53.86	1	6	-1	90	281.313	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30476
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 = 30476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30476&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": "30476"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations