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ZINC Item

Suppliers, Protomers, & Similar Substances

11845115

Analogs

11845116

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-1,3-dimethyl-2,4-dioxo-N-[(3R)-2-oxotetrahydrothiophen-3-yl]pyrrolo[4,5-e]pyrimidine-6-carb 7-benzyl-1,3-dimethyl-2,4-dioxo-…

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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)	1.40	0.02	-23.91	1	8	0	95	412.471	4	↓ MOL2 SDF SMILES Flexibase

11845116

Analogs

11845115

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-1,3-dimethyl-2,4-dioxo-N-[(3S)-2-oxotetrahydrothiophen-3-yl]pyrrolo[4,5-e]pyrimidine-6-carb 7-benzyl-1,3-dimethyl-2,4-dioxo-…

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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)	1.40	-0.19	-22.31	1	8	0	95	412.471	4	↓ MOL2 SDF SMILES Flexibase

20613715

Analogs

20613716
20613717
20613718

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-[(3R)-2-oxotetrahydrothiophen-3-yl]pyrrolidine-3-carboxami (3S)-1-(3-chloro-4-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)	1.80	5.89	-23.8	1	5	0	66	356.806	3	↓ MOL2 SDF SMILES Flexibase

20613716

Analogs

20613717
20613718
20613715

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-[(3R)-2-oxotetrahydrothiophen-3-yl]pyrrolidine-3-carboxami (3R)-1-(3-chloro-4-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)	1.80	5.93	-22.2	1	5	0	66	356.806	3	↓ MOL2 SDF SMILES Flexibase

20613717

Analogs

20613718
20613715
20613716

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-[(3S)-2-oxotetrahydrothiophen-3-yl]pyrrolidine-3-carboxami (3S)-1-(3-chloro-4-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)	1.80	5.94	-20.7	1	5	0	66	356.806	3	↓ MOL2 SDF SMILES Flexibase

20613718

Analogs

20613715
20613716
20613717

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-[(3S)-2-oxotetrahydrothiophen-3-yl]pyrrolidine-3-carboxami (3R)-1-(3-chloro-4-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)	1.80	6.03	-30.31	1	5	0	66	356.806	3	↓ MOL2 SDF SMILES Flexibase

12223401

Analogs

12223402

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-2-oxotetrahydrothiophen-3-yl]carbamothioyl]cyclohexanecarboxamide N-[[(3R)-2-oxotetrahydrothiophen…

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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	5.79	-32.29	2	4	0	58	286.422	4	↓ MOL2 SDF SMILES Flexibase

12223402

Analogs

12223401

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-2-oxotetrahydrothiophen-3-yl]carbamothioyl]cyclohexanecarboxamide N-[[(3S)-2-oxotetrahydrothiophen…

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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	5.84	-32.22	2	4	0	58	286.422	4	↓ MOL2 SDF SMILES Flexibase

36643532

Analogs

36643534
36643536
36643538
1328333
1328338

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-pyridyl)ethyl]-N-cyclopentyl-5-oxo-tetrahydrothiophene-3 (3S)-N-[(1R)-2-(tert-butylamino)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	7.8	-15.96	1	6	0	79	403.548	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	8.26	-61.43	2	6	1	81	404.556	6	↓ MOL2 SDF SMILES Flexibase

36643534

Analogs

36643536
36643538
1328333
1328338

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-pyridyl)ethyl]-N-cyclopentyl-5-oxo-tetrahydrothiophene-3 (3S)-N-[(1S)-2-(tert-butylamino)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	7.78	-15.09	1	6	0	79	403.548	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	8.24	-57.27	2	6	1	81	404.556	6	↓ MOL2 SDF SMILES Flexibase

36643536

Analogs

36643538
1328333
1328338

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-pyridyl)ethyl]-N-cyclopentyl-5-oxo-tetrahydrothiophene-3 (3R)-N-[(1R)-2-(tert-butylamino)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	7.84	-13.89	1	6	0	79	403.548	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	8.29	-56.93	2	6	1	81	404.556	6	↓ MOL2 SDF SMILES Flexibase

36643538

Analogs

1328333
1328338

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-pyridyl)ethyl]-N-cyclopentyl-5-oxo-tetrahydrothiophene-3 (3R)-N-[(1S)-2-(tert-butylamino)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	7.71	-15.71	1	6	0	79	403.548	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	8.17	-61.75	2	6	1	81	404.556	6	↓ MOL2 SDF SMILES Flexibase

1378564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Thiophenecarboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)tetrahydro-5-oxo- (9CI) 3-Thiophenecarboxamide, N-[2-(cy…

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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	-0.04	-11.81	1	5	0	66	388.533	5	↓ MOL2 SDF SMILES Flexibase

1378565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Thiophenecarboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)tetrahydro-5-oxo- (9CI) 3-Thiophenecarboxamide, N-[2-(cy…

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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	0.14	-14.39	1	5	0	66	388.533	5	↓ MOL2 SDF SMILES Flexibase

1378566

Analogs

1328227
1328229

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Thiophenecarboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-fluorophenyl)tetrahydro-5-oxo- (9CI) 3-Thiophenecarboxamide, N-[2-(cy…

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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)	3.94	-0.67	-17.63	1	5	0	66	378.469	5	↓ MOL2 SDF SMILES Flexibase

1378567

Analogs

1328227
1328229

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Thiophenecarboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-fluorophenyl)tetrahydro-5-oxo- (9CI) 3-Thiophenecarboxamide, N-[2-(cy…

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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)	3.94	-0.68	-16.56	1	5	0	66	378.469	5	↓ MOL2 SDF SMILES Flexibase

1378568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Thiophenecarboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]tetrahydro-N-(2-methylphenyl)-5-oxo- (9CI) 3-Thiophenecarboxamide, N-[2-(cy…

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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)	4.18	-0.31	-11.93	1	5	0	66	374.506	5	↓ MOL2 SDF SMILES Flexibase

1378569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Thiophenecarboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]tetrahydro-N-(2-methylphenyl)-5-oxo- (9CI) 3-Thiophenecarboxamide, N-[2-(cy…

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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)	4.18	-0.19	-11.62	1	5	0	66	374.506	5	↓ MOL2 SDF SMILES Flexibase

1378570

Analogs

4890493
4890498

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-chlorobenzyl)-N-[2-(cyclohexylamino)-2-keto-ethyl]-5-keto-tetrahydrothiophene-3-carboxamid (3R)-N-(2-chlorobenzyl)-N-[2-(cy…

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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	-1.43	-16.27	1	5	0	66	408.951	6	↓ MOL2 SDF SMILES Flexibase

1378571

Analogs

4890493
4890498

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-chlorobenzyl)-N-[2-(cyclohexylamino)-2-keto-ethyl]-5-keto-tetrahydrothiophene-3-carboxamid (3S)-N-(2-chlorobenzyl)-N-[2-(cy…

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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	-1.36	-12.85	1	5	0	66	408.951	6	↓ MOL2 SDF SMILES Flexibase

1378572

Analogs

4890493
4890498
1328306
1328309

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(cyclohexylamino)-2-keto-ethyl]-N-(4-fluorobenzyl)-5-keto-tetrahydrothiophene-3-carboxamid (3R)-N-[2-(cyclohexylamino)-2-ke…

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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)	3.64	9.3	-19.86	1	5	0	66	392.496	6	↓ MOL2 SDF SMILES Flexibase

1378573

Analogs

4890493
4890498
1328306
1328309

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(cyclohexylamino)-2-keto-ethyl]-N-(4-fluorobenzyl)-5-keto-tetrahydrothiophene-3-carboxamid (3S)-N-[2-(cyclohexylamino)-2-ke…

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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)	3.64	9.29	-15.84	1	5	0	66	392.496	6	↓ MOL2 SDF SMILES Flexibase

1382333

Analogs

4091152

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyphenoxy)-N-(2-oxotetrahydro-3-thiophenyl)nicotinamide 2-(2-methoxyphenoxy)-N-(2-oxotet…

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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	-1.76	-27.35	1	6	0	77	344.392	5	↓ MOL2 SDF SMILES Flexibase

1382335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenoxy)-N-(2-oxotetrahydro-3-thiophenyl)nicotinamide 2-(4-fluorophenoxy)-N-(2-oxotetr…

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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)	2.62	-1.17	-22.42	1	5	0	68	332.356	4	↓ MOL2 SDF SMILES Flexibase

1382337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenoxy)-N-(2-oxotetrahydro-3-thiophenyl)nicotinamide 2-(4-fluorophenoxy)-N-(2-oxotetr…

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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)	2.62	-1.21	-22.75	1	5	0	68	332.356	4	↓ MOL2 SDF SMILES Flexibase

4890493

Analogs

1328301
1328304

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclohexylcarbamoylmethyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-tetrahydrothiophene-3-carboxamide N-(cyclohexylcarbamoylmethyl)-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)	3.49	-0.84	-14.17	1	6	0	75	404.532	7	↓ MOL2 SDF SMILES Flexibase

4890498

Analogs

1328301
1328304

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclohexylcarbamoylmethyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-tetrahydrothiophene-3-carboxamide N-(cyclohexylcarbamoylmethyl)-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)	3.49	-0.98	-16.88	1	6	0	75	404.532	7	↓ MOL2 SDF SMILES Flexibase

15935649

Analogs

15935650
39982182
39982183

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-N-(3-fluorophenyl)-5-oxo-tetrahydrothiophen (3R)-N-[2-(1,3-benzodioxol-5-ylm…

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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)	3.30	7.35	-25.07	1	7	0	85	430.457	6	↓ MOL2 SDF SMILES Flexibase

15935650

Analogs

39982182
39982183
15935649

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-N-(3-fluorophenyl)-5-oxo-tetrahydrothiophen (3S)-N-[2-(1,3-benzodioxol-5-ylm…

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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)	3.30	7.26	-22.06	1	7	0	85	430.457	6	↓ MOL2 SDF SMILES Flexibase

15935907

Analogs

15935908
39982182
39982183

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-N-(4-fluorophenyl)-5-oxo-tetrahydrothiophen (3R)-N-[2-(1,3-benzodioxol-5-ylm…

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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)	3.33	7.35	-22.87	1	7	0	85	430.457	6	↓ MOL2 SDF SMILES Flexibase

15935908

Analogs

39982182
39982183
15935907

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-N-(4-fluorophenyl)-5-oxo-tetrahydrothiophen (3S)-N-[2-(1,3-benzodioxol-5-ylm…

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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)	3.33	7.26	-20.11	1	7	0	85	430.457	6	↓ MOL2 SDF SMILES Flexibase

15935970

Analogs

15935971
39982182
39982183

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Popular Name: (3R)-N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-N-(o-tolyl)-5-oxo-tetrahydrothiophene-3-car (3R)-N-[2-(1,3-benzodioxol-5-ylm…

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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	8.66	-14.37	1	7	0	85	426.494	6	↓ MOL2 SDF SMILES Flexibase

15935971

Analogs

39982182
39982183
15935970

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Popular Name: (3S)-N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-N-(o-tolyl)-5-oxo-tetrahydrothiophene-3-car (3S)-N-[2-(1,3-benzodioxol-5-ylm…

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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	8.35	-16.38	1	7	0	85	426.494	6	↓ MOL2 SDF SMILES Flexibase

49378648

Analogs

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Popular Name: 2-(2-oxo-3-phenyl-imidazolidin-1-yl)-N-[(3R)-2-oxotetrahydrothiophen-3-yl]acetamide 2-(2-oxo-3-phenyl-imidazolidin-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)	1.93	6.07	-30.71	1	6	0	70	319.386	4	↓ MOL2 SDF SMILES Flexibase

49378652

Analogs

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Popular Name: 2-(2-oxo-3-phenyl-imidazolidin-1-yl)-N-[(3S)-2-oxotetrahydrothiophen-3-yl]acetamide 2-(2-oxo-3-phenyl-imidazolidin-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)	1.93	6.07	-24.54	1	6	0	70	319.386	4	↓ MOL2 SDF SMILES Flexibase

49379711

Analogs

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Popular Name: 2-[2-oxo-3-(p-tolyl)imidazolidin-1-yl]-N-[(3R)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[2-oxo-3-(p-tolyl)imidazolidin…

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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	6.75	-30.82	1	6	0	70	333.413	4	↓ MOL2 SDF SMILES Flexibase

49379713

Analogs

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Popular Name: 2-[2-oxo-3-(p-tolyl)imidazolidin-1-yl]-N-[(3S)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[2-oxo-3-(p-tolyl)imidazolidin…

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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	6.75	-24.56	1	6	0	70	333.413	4	↓ MOL2 SDF SMILES Flexibase

49380723

Analogs

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Popular Name: 2-[3-(4-fluorophenyl)-2-oxo-imidazolidin-1-yl]-N-[(3R)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(4-fluorophenyl)-2-oxo-imid…

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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)	2.09	6.14	-29.96	1	6	0	70	337.376	4	↓ MOL2 SDF SMILES Flexibase

49380725

Analogs

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Popular Name: 2-[3-(4-fluorophenyl)-2-oxo-imidazolidin-1-yl]-N-[(3S)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(4-fluorophenyl)-2-oxo-imid…

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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)	2.09	6.14	-23.94	1	6	0	70	337.376	4	↓ MOL2 SDF SMILES Flexibase

49381421

Analogs

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Popular Name: 2-[3-(2-fluorophenyl)-2-oxo-imidazolidin-1-yl]-N-[(3R)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(2-fluorophenyl)-2-oxo-imid…

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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)	2.04	6.42	-30.95	1	6	0	70	337.376	4	↓ MOL2 SDF SMILES Flexibase

49381423

Analogs

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Popular Name: 2-[3-(2-fluorophenyl)-2-oxo-imidazolidin-1-yl]-N-[(3S)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(2-fluorophenyl)-2-oxo-imid…

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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)	2.04	6.42	-25.47	1	6	0	70	337.376	4	↓ MOL2 SDF SMILES Flexibase

49382093

Analogs

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Popular Name: 2-[3-(3-chlorophenyl)-2-oxo-imidazolidin-1-yl]-N-[(3R)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(3-chlorophenyl)-2-oxo-imid…

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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)	2.58	6.59	-28.07	1	6	0	70	353.831	4	↓ MOL2 SDF SMILES Flexibase

49382095

Analogs

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Popular Name: 2-[3-(3-chlorophenyl)-2-oxo-imidazolidin-1-yl]-N-[(3S)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(3-chlorophenyl)-2-oxo-imid…

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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)	2.58	6.59	-22.64	1	6	0	70	353.831	4	↓ MOL2 SDF SMILES Flexibase

49382765

Analogs

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Popular Name: 2-[3-(4-chlorophenyl)-2-oxo-imidazolidin-1-yl]-N-[(3R)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(4-chlorophenyl)-2-oxo-imid…

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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)	2.60	6.59	-29.45	1	6	0	70	353.831	4	↓ MOL2 SDF SMILES Flexibase

49382767

Analogs

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Popular Name: 2-[3-(4-chlorophenyl)-2-oxo-imidazolidin-1-yl]-N-[(3S)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(4-chlorophenyl)-2-oxo-imid…

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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)	2.60	6.59	-23.45	1	6	0	70	353.831	4	↓ MOL2 SDF SMILES Flexibase

49384511

Analogs

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Popular Name: 2-[3-(4-methoxyphenyl)-2-oxo-imidazolidin-1-yl]-N-[(3R)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(4-methoxyphenyl)-2-oxo-imi…

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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)	1.98	5.36	-30.88	1	7	0	79	349.412	5	↓ MOL2 SDF SMILES Flexibase

49384515

Analogs

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Popular Name: 2-[3-(4-methoxyphenyl)-2-oxo-imidazolidin-1-yl]-N-[(3S)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(4-methoxyphenyl)-2-oxo-imi…

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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)	1.98	5.36	-24.95	1	7	0	79	349.412	5	↓ MOL2 SDF SMILES Flexibase

49386591

Analogs

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Popular Name: 2-[3-(4-ethoxyphenyl)-2-oxo-imidazolidin-1-yl]-N-[(3R)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(4-ethoxyphenyl)-2-oxo-imid…

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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	6.29	-30.71	1	7	0	79	363.439	6	↓ MOL2 SDF SMILES Flexibase

49386594

Analogs

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Popular Name: 2-[3-(4-ethoxyphenyl)-2-oxo-imidazolidin-1-yl]-N-[(3S)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(4-ethoxyphenyl)-2-oxo-imid…

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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	6.29	-24.75	1	7	0	79	363.439	6	↓ MOL2 SDF SMILES Flexibase

49387705

Analogs

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Popular Name: 2-[3-(3,4-dimethoxyphenyl)-2-oxo-imidazolidin-1-yl]-N-[(3R)-2-oxotetrahydrothiophen-3-yl]acetamide 2-[3-(3,4-dimethoxyphenyl)-2-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)	1.57	5.27	-32.5	1	8	0	88	379.438	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 61365
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 = 61365 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "61365"        

    });
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