ZINC 12

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ZINC Item

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52917683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-dithiolan-3-yl]-N-methyl-N-[(1S)-1-phenylethyl]pentanamide 5-[(3R)-dithiolan-3-yl]-N-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)	4.32	12.98	-12.07	0	2	0	20	323.527	7	↓ MOL2 SDF SMILES Flexibase

52917685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-dithiolan-3-yl]-N-methyl-N-[(1R)-1-phenylethyl]pentanamide 5-[(3R)-dithiolan-3-yl]-N-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)	4.32	12.19	-13.16	0	2	0	20	323.527	7	↓ MOL2 SDF SMILES Flexibase

52917687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-dithiolan-3-yl]-N-methyl-N-[(1S)-1-phenylethyl]pentanamide 5-[(3S)-dithiolan-3-yl]-N-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)	4.32	13	-12.27	0	2	0	20	323.527	7	↓ MOL2 SDF SMILES Flexibase

52917690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-dithiolan-3-yl]-N-methyl-N-[(1R)-1-phenylethyl]pentanamide 5-[(3S)-dithiolan-3-yl]-N-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)	4.32	12.22	-12.79	0	2	0	20	323.527	7	↓ MOL2 SDF SMILES Flexibase

53374311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-dithiolan-3-yl]-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]pentanamide 5-[(3R)-dithiolan-3-yl]-N-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)	2.36	9.42	-19.02	1	6	0	75	357.501	8	↓ MOL2 SDF SMILES Flexibase

53374317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-dithiolan-3-yl]-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]pentanamide 5-[(3S)-dithiolan-3-yl]-N-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)	2.36	9.44	-20.16	1	6	0	75	357.501	8	↓ MOL2 SDF SMILES Flexibase

53469838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-dithiolan-3-yl]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]pentanamide 5-[(3R)-dithiolan-3-yl]-N-[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)	3.87	10.31	-20.52	2	5	0	75	389.546	7	↓ MOL2 SDF SMILES Flexibase

53469839

Analogs

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Popular Name: 5-[(3S)-dithiolan-3-yl]-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]pentanamide 5-[(3S)-dithiolan-3-yl]-N-[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)	3.87	10.34	-20.4	2	5	0	75	389.546	7	↓ MOL2 SDF SMILES Flexibase

20890636

Analogs

20890640

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-5-[(3R)-dithiolan-3-yl]pentanamide N-(4-bromophenyl)-5-[(3R)-dithio…

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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)	4.62	10.35	-14.05	1	2	0	29	360.342	6	↓ MOL2 SDF SMILES Flexibase

20890640

Analogs

20890636

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-5-[(3S)-dithiolan-3-yl]pentanamide N-(4-bromophenyl)-5-[(3S)-dithio…

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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)	4.62	10.36	-13	1	2	0	29	360.342	6	↓ MOL2 SDF SMILES Flexibase

20890764

Analogs

20890768

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromophenyl)-5-[(3R)-dithiolan-3-yl]pentanamide N-(3-bromophenyl)-5-[(3R)-dithio…

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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	10.36	-12.79	1	2	0	29	360.342	6	↓ MOL2 SDF SMILES Flexibase

20890768

Analogs

20890764

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromophenyl)-5-[(3S)-dithiolan-3-yl]pentanamide N-(3-bromophenyl)-5-[(3S)-dithio…

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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	10.36	-14.4	1	2	0	29	360.342	6	↓ MOL2 SDF SMILES Flexibase

22684866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-dithiolan-3-yl]-1-[4-(2-naphthylsulfonyl)piperazin-1-yl]pentan-1-one 5-[(3R)-dithiolan-3-yl]-1-[4-(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)	4.34	12.05	-19.1	0	5	0	58	464.678	7	↓ MOL2 SDF SMILES Flexibase

22684869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-dithiolan-3-yl]-1-[4-(2-naphthylsulfonyl)piperazin-1-yl]pentan-1-one 5-[(3S)-dithiolan-3-yl]-1-[4-(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)	4.34	12.03	-18.39	0	5	0	58	464.678	7	↓ MOL2 SDF SMILES Flexibase

22685071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-dithiolan-3-yl]-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one 5-[(3R)-dithiolan-3-yl]-1-[4-(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)	4.36	11.77	-17.14	0	5	0	58	456.699	7	↓ MOL2 SDF SMILES Flexibase

22685075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-dithiolan-3-yl]-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one 5-[(3S)-dithiolan-3-yl]-1-[4-(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)	4.36	11.72	-16.54	0	5	0	58	456.699	7	↓ MOL2 SDF SMILES Flexibase

22687910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[5-[(3R)-dithiolan-3-yl]pentanoyl]adamantane-1-carbohydrazide N'-[5-[(3R)-dithiolan-3-yl]penta…

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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	10.5	-13.12	2	4	0	58	382.595	7	↓ MOL2 SDF SMILES Flexibase

22687914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[5-[(3S)-dithiolan-3-yl]pentanoyl]adamantane-1-carbohydrazide N'-[5-[(3S)-dithiolan-3-yl]penta…

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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	10.48	-12.42	2	4	0	58	382.595	7	↓ MOL2 SDF SMILES Flexibase

22691253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-3,5-dichloro-phenyl)-5-[(3R)-dithiolan-3-yl]pentanamide N-(4-amino-3,5-dichloro-phenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	8.75	-14.32	3	3	0	55	365.351	6	↓ MOL2 SDF SMILES Flexibase

22691256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-3,5-dichloro-phenyl)-5-[(3S)-dithiolan-3-yl]pentanamide N-(4-amino-3,5-dichloro-phenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	8.75	-13.39	3	3	0	55	365.351	6	↓ MOL2 SDF SMILES Flexibase

22692650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-dithiolan-3-yl]-N-[(4-morpholinosulfonylphenyl)methyl]pentanamide 5-[(3R)-dithiolan-3-yl]-N-[(4-mo…

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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	8.25	-18.84	1	6	0	76	444.644	9	↓ MOL2 SDF SMILES Flexibase

22692653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-dithiolan-3-yl]-N-[(4-morpholinosulfonylphenyl)methyl]pentanamide 5-[(3S)-dithiolan-3-yl]-N-[(4-mo…

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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	8.26	-18.01	1	6	0	76	444.644	9	↓ MOL2 SDF SMILES Flexibase

22693157

Analogs

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Popular Name: 5-[(3R)-dithiolan-3-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]pentanamide 5-[(3R)-dithiolan-3-yl]-N-[(2,4,…

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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)	3.14	8.45	-16.5	1	5	0	57	385.551	10	↓ MOL2 SDF SMILES Flexibase

22693160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-dithiolan-3-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]pentanamide 5-[(3S)-dithiolan-3-yl]-N-[(2,4,…

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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)	3.14	8.44	-15.76	1	5	0	57	385.551	10	↓ MOL2 SDF SMILES Flexibase

22694310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(diethylsulfamoyl)phenyl]methyl]-5-[(3R)-dithiolan-3-yl]pentanamide N-[[4-(diethylsulfamoyl)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)	3.58	9.56	-17.88	1	5	0	66	430.661	11	↓ MOL2 SDF SMILES Flexibase

22694313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(diethylsulfamoyl)phenyl]methyl]-5-[(3S)-dithiolan-3-yl]pentanamide N-[[4-(diethylsulfamoyl)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)	3.58	9.55	-17.18	1	5	0	66	430.661	11	↓ MOL2 SDF SMILES Flexibase

22694579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-dithiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pentanamide 5-[(3R)-dithiolan-3-yl]-N-[(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)	3.14	8.99	-16.56	1	5	0	57	385.551	10	↓ MOL2 SDF SMILES Flexibase

22694582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-dithiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]pentanamide 5-[(3S)-dithiolan-3-yl]-N-[(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)	3.14	8.97	-15.84	1	5	0	57	385.551	10	↓ MOL2 SDF SMILES Flexibase

22694871

Analogs

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Popular Name: 5-[(3R)-dithiolan-3-yl]-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]pentanamide 5-[(3R)-dithiolan-3-yl]-N-[2-([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)	2.85	10.93	-26.11	1	5	0	59	350.513	8	↓ MOL2 SDF SMILES Flexibase

22694874

Analogs

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Popular Name: 5-[(3S)-dithiolan-3-yl]-N-[2-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]pentanamide 5-[(3S)-dithiolan-3-yl]-N-[2-([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)	2.85	10.91	-25.99	1	5	0	59	350.513	8	↓ MOL2 SDF SMILES Flexibase

22698151

Analogs

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Popular Name: N-[2-[(2,6-dichlorophenyl)amino]-2-oxo-ethyl]-5-[(3R)-dithiolan-3-yl]-N-ethyl-pentanamide N-[2-[(2,6-dichlorophenyl)amino]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	12.94	-19.5	1	4	0	49	435.442	9	↓ MOL2 SDF SMILES Flexibase

22698153

Analogs

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Popular Name: N-[2-[(2,6-dichlorophenyl)amino]-2-oxo-ethyl]-5-[(3S)-dithiolan-3-yl]-N-ethyl-pentanamide N-[2-[(2,6-dichlorophenyl)amino]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	12.91	-18.43	1	4	0	49	435.442	9	↓ MOL2 SDF SMILES Flexibase

22698294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[5-[(3R)-dithiolan-3-yl]pentanoyl]-4-ethoxy-3-methoxy-benzohydrazide N'-[5-[(3R)-dithiolan-3-yl]penta…

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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)	2.93	8.76	-17.59	2	6	0	77	398.55	10	↓ MOL2 SDF SMILES Flexibase

22698296

Analogs

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Popular Name: N'-[5-[(3S)-dithiolan-3-yl]pentanoyl]-4-ethoxy-3-methoxy-benzohydrazide N'-[5-[(3S)-dithiolan-3-yl]penta…

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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)	2.93	8.74	-17.02	2	6	0	77	398.55	10	↓ MOL2 SDF SMILES Flexibase

22698466

Analogs

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Popular Name: N'-[5-[(3R)-dithiolan-3-yl]pentanoyl]-4-methyl-2-morpholino-thiazole-5-carbohydrazide N'-[5-[(3R)-dithiolan-3-yl]penta…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.45	-15.76	2	7	0	84	430.621	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.86	-40.72	3	7	1	85	431.629	8	↓ MOL2 SDF SMILES Flexibase

22698468

Analogs

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Popular Name: N'-[5-[(3S)-dithiolan-3-yl]pentanoyl]-4-methyl-2-morpholino-thiazole-5-carbohydrazide N'-[5-[(3S)-dithiolan-3-yl]penta…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	6.43	-15.14	2	7	0	84	430.621	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.84	-40.33	3	7	1	85	431.629	8	↓ MOL2 SDF SMILES Flexibase

22698564

Analogs

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Popular Name: N'-[5-[(3R)-dithiolan-3-yl]pentanoyl]-4-oxo-3-pentyl-phthalazine-1-carbohydrazide N'-[5-[(3R)-dithiolan-3-yl]penta…

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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)	4.40	11.32	-16.36	2	7	0	93	462.641	11	↓ MOL2 SDF SMILES Flexibase

22698566

Analogs

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Popular Name: N'-[5-[(3S)-dithiolan-3-yl]pentanoyl]-4-oxo-3-pentyl-phthalazine-1-carbohydrazide N'-[5-[(3S)-dithiolan-3-yl]penta…

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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)	4.40	11.3	-15.62	2	7	0	93	462.641	11	↓ MOL2 SDF SMILES Flexibase

22698665

Analogs

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Popular Name: N'-[5-[(3R)-dithiolan-3-yl]pentanoyl]-5-(phenoxymethyl)furan-2-carbohydrazide N'-[5-[(3R)-dithiolan-3-yl]penta…

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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)	4.06	10.1	-16.66	2	6	0	81	420.556	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	10.67	-44.16	3	6	1	85	421.564	10	↓ MOL2 SDF SMILES Flexibase

22698666

Analogs

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Popular Name: N'-[5-[(3S)-dithiolan-3-yl]pentanoyl]-5-(phenoxymethyl)furan-2-carbohydrazide N'-[5-[(3S)-dithiolan-3-yl]penta…

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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)	4.06	10.09	-16.07	2	6	0	81	420.556	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	10.66	-44.01	3	6	1	85	421.564	10	↓ MOL2 SDF SMILES Flexibase

22698724

Analogs

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Popular Name: N'-[5-[(3R)-dithiolan-3-yl]pentanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophene-2-carbohydrazide N'-[5-[(3R)-dithiolan-3-yl]penta…

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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	10.88	-14.28	2	4	0	58	398.619	7	↓ MOL2 SDF SMILES Flexibase

22698725

Analogs

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Popular Name: N'-[5-[(3S)-dithiolan-3-yl]pentanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophene-2-carbohydrazide N'-[5-[(3S)-dithiolan-3-yl]penta…

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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	10.87	-13.63	2	4	0	58	398.619	7	↓ MOL2 SDF SMILES Flexibase

22698832

Analogs

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Popular Name: N'-[5-[(3R)-dithiolan-3-yl]pentanoyl]-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-[5-[(3R)-dithiolan-3-yl]penta…

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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)	3.46	9.67	-14.72	2	4	0	58	370.565	7	↓ MOL2 SDF SMILES Flexibase

22698833

Analogs

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Popular Name: N'-[5-[(3S)-dithiolan-3-yl]pentanoyl]-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carbohydrazide N'-[5-[(3S)-dithiolan-3-yl]penta…

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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)	3.46	9.66	-14.06	2	4	0	58	370.565	7	↓ MOL2 SDF SMILES Flexibase

22698894

Analogs

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Popular Name: N'-[5-[(3R)-dithiolan-3-yl]pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide N'-[5-[(3R)-dithiolan-3-yl]penta…

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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	11.47	-15.24	2	4	0	58	424.588	8	↓ MOL2 SDF SMILES Flexibase

22698895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[5-[(3S)-dithiolan-3-yl]pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide N'-[5-[(3S)-dithiolan-3-yl]penta…

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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	11.46	-14.52	2	4	0	58	424.588	8	↓ MOL2 SDF SMILES Flexibase

22698908

Analogs

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Popular Name: N'-[5-[(3R)-dithiolan-3-yl]pentanoyl]-1-methyl-indole-3-carbohydrazide N'-[5-[(3R)-dithiolan-3-yl]penta…

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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)	3.13	10.3	-20.26	2	5	0	63	377.535	7	↓ MOL2 SDF SMILES Flexibase

22698909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[5-[(3S)-dithiolan-3-yl]pentanoyl]-1-methyl-indole-3-carbohydrazide N'-[5-[(3S)-dithiolan-3-yl]penta…

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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)	3.13	10.28	-19.64	2	5	0	63	377.535	7	↓ MOL2 SDF SMILES Flexibase

22699029

Analogs

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Popular Name: 5-[(3R)-dithiolan-3-yl]-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonyl-phenyl)pentanamide 5-[(3R)-dithiolan-3-yl]-N-(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)	3.24	6.49	-26.62	2	6	0	87	430.617	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.94	-51.3	1	6	-1	90	429.609	8	↓ MOL2 SDF SMILES Flexibase

22699031

Analogs

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Popular Name: 5-[(3S)-dithiolan-3-yl]-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonyl-phenyl)pentanamide 5-[(3S)-dithiolan-3-yl]-N-(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)	3.24	6.46	-25.66	2	6	0	87	430.617	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.9	-51.51	1	6	-1	90	429.609	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1220
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 = 1220 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": "1220"        

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