ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22710273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.63	10.81	-19.52	0	8	0	88	474.489	7	↓ MOL2 SDF SMILES Flexibase

22710277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.63	10.83	-19.92	0	8	0	88	474.489	7	↓ MOL2 SDF SMILES Flexibase

22746319

Analogs

8426484

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.85	11.33	-18.89	0	8	0	88	488.516	7	↓ MOL2 SDF SMILES Flexibase

22746323

Analogs

8426484

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.85	11.38	-19.32	0	8	0	88	488.516	7	↓ MOL2 SDF SMILES Flexibase

22752437

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)	4.93	13.51	-16.33	0	8	0	82	493.633	7	↓ MOL2 SDF SMILES Flexibase

22752444

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.93	13.58	-16.73	0	8	0	82	493.633	7	↓ MOL2 SDF SMILES Flexibase

22752451

Analogs

8426452

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	5.09	14.03	-17.35	0	8	0	82	493.633	8	↓ MOL2 SDF SMILES Flexibase

22752456

Analogs

8426452

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	5.09	14.09	-17.36	0	8	0	82	493.633	8	↓ MOL2 SDF SMILES Flexibase

2782921

Analogs

2783352
651129
651125

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methylene]-5-(4-hydroxyphenyl)-3-keto-7-methyl-5H-thia (2E,5R)-2-[(1-ethyl-3,5-dimethyl…

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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)	4.35	9.81	-18.64	1	8	0	99	466.563	6	↓ MOL2 SDF SMILES Flexibase

2783352

Analogs

2782921
651129

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methylene]-5-(4-hydroxyphenyl)-3-keto-7-methyl-5H-thia (2E,5S)-2-[(1-ethyl-3,5-dimethyl…

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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)	4.35	9.92	-18.84	1	8	0	99	466.563	6	↓ MOL2 SDF SMILES Flexibase

2783669

Analogs

2783671

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiaz (2E,5R)-5-(4-chlorophenyl)-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)	5.51	13.2	-14.12	0	7	0	79	485.009	6	↓ MOL2 SDF SMILES Flexibase

2783671

Analogs

2783669

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-chlorophenyl)-2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiaz (2E,5S)-5-(4-chlorophenyl)-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)	5.51	13.3	-14.17	0	7	0	79	485.009	6	↓ MOL2 SDF SMILES Flexibase

2797498

Analogs

2797500
649591
649589

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 7-methyl-3-oxo-5-phenyl-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate methyl 7-methyl-3-oxo-5-phenyl-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)	4.08	11.2	-15.62	0	7	0	79	422.51	4	↓ MOL2 SDF SMILES Flexibase

2797500

Analogs

2797498
649589

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 7-methyl-3-oxo-5-phenyl-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate methyl 7-methyl-3-oxo-5-phenyl-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)	4.08	11.44	-15.73	0	7	0	79	422.51	4	↓ MOL2 SDF SMILES Flexibase

2797773

Analogs

8843431
8843432
2769372
2769370

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5R)-2-[(1-ethylpyrazol-4-yl)…

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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)	4.01	2.01	-16.42	0	7	0	78	408.483	5	↓ MOL2 SDF SMILES Flexibase

2797775

Analogs

8843431
8843432
2769372
2769370

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5S)-2-[(1-ethylpyrazol-4-yl)…

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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)	4.01	1.97	-16.61	0	7	0	78	408.483	5	↓ MOL2 SDF SMILES Flexibase

2797903

Analogs

2797905
8843437
8843438
648894
648892

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(4-dimethylaminophenyl)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2 (2E,5R)-5-(4-dimethylaminophenyl…

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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	12.61	-17.73	0	8	0	82	465.579	7	↓ MOL2 SDF SMILES Flexibase

2797905

Analogs

8843437
8843438
2797903
648894

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-dimethylaminophenyl)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2 (2E,5S)-5-(4-dimethylaminophenyl…

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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	12.49	-17.28	0	8	0	82	465.579	7	↓ MOL2 SDF SMILES Flexibase

2800005

Analogs

8455040
8455041

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyri (2E,5R)-5-(4-chlorophenyl)-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)	5.07	12.62	-14.99	0	7	0	79	456.955	6	↓ MOL2 SDF SMILES Flexibase

2800007

Analogs

8455040
8455041

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyri (2E,5S)-5-(4-chlorophenyl)-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)	5.07	12.61	-15.4	0	7	0	79	456.955	6	↓ MOL2 SDF SMILES Flexibase

2800024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-[4-(diethylamino)phenyl]-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3, (2E,5R)-5-[4-(diethylamino)pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.87	13.52	-17.24	0	8	0	82	479.606	8	↓ MOL2 SDF SMILES Flexibase

2800026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-[4-(diethylamino)phenyl]-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3, (2E,5S)-5-[4-(diethylamino)pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.87	13.46	-17.07	0	8	0	82	479.606	8	↓ MOL2 SDF SMILES Flexibase

2800056

Analogs

20608480
20608481

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Popular Name: (2E,5R)-5-(4-bromophenyl)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyrim (2E,5R)-5-(4-bromophenyl)-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)	5.20	12.72	-14.93	0	7	0	79	501.406	6	↓ MOL2 SDF SMILES Flexibase

2800058

Analogs

20608480
20608481

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-bromophenyl)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyrim (2E,5S)-5-(4-bromophenyl)-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)	5.20	12.72	-15.36	0	7	0	79	501.406	6	↓ MOL2 SDF SMILES Flexibase

2800150

Analogs

8455049
8455050

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethylpyrazol-4-yl)methylene]-5-(4-hydroxyphenyl)-3-keto-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5R)-2-[(1-ethylpyrazol-4-yl)…

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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)	3.91	9.34	-17.57	1	8	0	99	438.509	6	↓ MOL2 SDF SMILES Flexibase

2800152

Analogs

8455049
8455050

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethylpyrazol-4-yl)methylene]-5-(4-hydroxyphenyl)-3-keto-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5S)-2-[(1-ethylpyrazol-4-yl)…

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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)	3.91	9.24	-17.04	1	8	0	99	438.509	6	↓ MOL2 SDF SMILES Flexibase

2800414

Analogs

8843435
8843436

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethylpyrazol-4-yl)methylene]-5-(4-fluorophenyl)-3-keto-7-methyl-5H-thiazolo[3,2-a]pyri (2E,5R)-2-[(1-ethylpyrazol-4-yl)…

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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)	4.55	12.15	-15.34	0	7	0	79	440.5	6	↓ MOL2 SDF SMILES Flexibase

2800416

Analogs

8843435
8843436

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethylpyrazol-4-yl)methylene]-5-(4-fluorophenyl)-3-keto-7-methyl-5H-thiazolo[3,2-a]pyri (2E,5S)-2-[(1-ethylpyrazol-4-yl)…

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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)	4.55	12.16	-15.83	0	7	0	79	440.5	6	↓ MOL2 SDF SMILES Flexibase

2800549

Analogs

8843433
8843434

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-5-(4-methoxyphenyl)-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5R)-2-[(1-ethylpyrazol-4-yl)…

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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)	4.45	11.5	-17.37	0	8	0	88	452.536	7	↓ MOL2 SDF SMILES Flexibase

2800551

Analogs

8843433
8843434

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-5-(4-methoxyphenyl)-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5S)-2-[(1-ethylpyrazol-4-yl)…

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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)	4.45	11.39	-17.12	0	8	0	88	452.536	7	↓ MOL2 SDF SMILES Flexibase

2800620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a (2E,5R)-5-(3,4-dimethoxyphenyl)-…

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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)	4.04	11.28	-19.35	0	9	0	97	482.562	8	↓ MOL2 SDF SMILES Flexibase

2800622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a (2E,5S)-5-(3,4-dimethoxyphenyl)-…

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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)	4.04	11.27	-19.74	0	9	0	97	482.562	8	↓ MOL2 SDF SMILES Flexibase

2800648

Analogs

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Popular Name: (2E,5R)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5-p-cumenyl-5H-thiazolo[3,2-a]pyrimidine- (2E,5R)-2-[(1-ethylpyrazol-4-yl)…

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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)	5.90	14.02	-15.9	0	7	0	79	464.591	7	↓ MOL2 SDF SMILES Flexibase

2800650

Analogs

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Popular Name: (2E,5S)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5-p-cumenyl-5H-thiazolo[3,2-a]pyrimidine- (2E,5S)-2-[(1-ethylpyrazol-4-yl)…

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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)	5.90	14.02	-16.22	0	7	0	79	464.591	7	↓ MOL2 SDF SMILES Flexibase

2801712

Analogs

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Popular Name: methyl 2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate methyl 2-[(1-ethyl-5-methyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	2.12	-16	0	7	0	78	422.51	5	↓ MOL2 SDF SMILES Flexibase

2801714

Analogs

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Popular Name: methyl 2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate methyl 2-[(1-ethyl-5-methyl-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	2.17	-16.28	0	7	0	78	422.51	5	↓ MOL2 SDF SMILES Flexibase

2802104

Analogs

6783752
6783753

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Popular Name: (2E,5R)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5R)-2-[(1-ethylpyrazol-4-yl)…

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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)	4.39	12.09	-16.22	0	7	0	79	422.51	6	↓ MOL2 SDF SMILES Flexibase

2802106

Analogs

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Popular Name: (2E,5S)-2-[(1-ethylpyrazol-4-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5S)-2-[(1-ethylpyrazol-4-yl)…

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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)	4.39	12.19	-16.57	0	7	0	79	422.51	6	↓ MOL2 SDF SMILES Flexibase

2806539

Analogs

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Popular Name: (2E,5R)-5-[4-(diethylamino)phenyl]-2-[(1-ethyl-3-methyl-pyrazol-4-yl)methylene]-3-keto-7-methyl-5H-t (2E,5R)-5-[4-(diethylamino)pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.09	13.64	-13.11	0	8	0	82	493.633	8	↓ MOL2 SDF SMILES Flexibase

2806541

Analogs

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Popular Name: (2E,5S)-5-[4-(diethylamino)phenyl]-2-[(1-ethyl-3-methyl-pyrazol-4-yl)methylene]-3-keto-7-methyl-5H-t (2E,5S)-5-[4-(diethylamino)pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.09	13.76	-12.84	0	8	0	82	493.633	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 112367
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 = 112367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=112367&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": "112367"        

    });
</script>

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