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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

20891432

Analogs

20891436
21523748
21523750

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1 (4R)-1-(4,6-dimethylpyrimidin-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)	2.36	11.05	-15.54	1	9	0	100	455.54	5	↓ MOL2 SDF SMILES Flexibase

20891436

Analogs

21523748
21523750
20891432

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1 (4S)-1-(4,6-dimethylpyrimidin-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)	2.36	11.06	-15.55	1	9	0	100	455.54	5	↓ MOL2 SDF SMILES Flexibase

20891447

Analogs

20891450
21523745
21523747

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1 (4S)-1-(4,6-dimethylpyrimidin-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)	2.16	10.88	-17.35	1	9	0	100	455.54	5	↓ MOL2 SDF SMILES Flexibase

20891450

Analogs

21523745
21523747
20891447

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1 (4R)-1-(4,6-dimethylpyrimidin-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)	2.16	10.86	-17.67	1	9	0	100	455.54	5	↓ MOL2 SDF SMILES Flexibase

20891470

Analogs

20891474
20720833
20733647

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-1-(4,6-dimethylpyrimidin-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)	2.53	11.71	-14.25	1	6	0	73	365.462	2	↓ MOL2 SDF SMILES Flexibase

20891474

Analogs

20720833
20733647
20891470

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-1-(4,6-dimethylpyrimidin-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)	2.53	11.72	-14.27	1	6	0	73	365.462	2	↓ MOL2 SDF SMILES Flexibase

20891478

Analogs

20891482
21523751
21523753

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4R)-1-(4,6-dimethylpyrimidin-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)	2.54	11.16	-14.78	1	7	0	82	395.488	3	↓ MOL2 SDF SMILES Flexibase

20891482

Analogs

21523751
21523753
20891478

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4S)-1-(4,6-dimethylpyrimidin-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)	2.54	11.22	-16.19	1	7	0	82	395.488	3	↓ MOL2 SDF SMILES Flexibase

20891485

Analogs

20891489

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4S)-1-(4,6-dimethylpyrimidin-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)	2.56	11.04	-14.33	1	7	0	82	395.488	3	↓ MOL2 SDF SMILES Flexibase

20891489

Analogs

20891485

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4R)-1-(4,6-dimethylpyrimidin-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)	2.56	11.02	-14.36	1	7	0	82	395.488	3	↓ MOL2 SDF SMILES Flexibase

20891500

Analogs

20891504

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1 (4S)-1-(4,6-dimethylpyrimidin-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)	2.96	12.76	-14.42	1	6	0	73	411.556	3	↓ MOL2 SDF SMILES Flexibase

20891504

Analogs

20891500

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1 (4R)-1-(4,6-dimethylpyrimidin-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)	2.96	12.74	-15.25	1	6	0	73	411.556	3	↓ MOL2 SDF SMILES Flexibase

20891508

Analogs

20891512
20891552
20891556

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4S)-1-(4,6-dimethylpyrimidin-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)	2.96	11.96	-14.73	1	7	0	82	409.515	4	↓ MOL2 SDF SMILES Flexibase

20891512

Analogs

20891552
20891556
20891508

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4R)-1-(4,6-dimethylpyrimidin-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)	2.96	11.93	-14.84	1	7	0	82	409.515	4	↓ MOL2 SDF SMILES Flexibase

20891516

Analogs

20891519
20733647

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4R)-1-(4,6-dimethylpyrimidin-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)	2.05	8.8	-18.64	2	7	0	93	381.461	2	↓ MOL2 SDF SMILES Flexibase

20891519

Analogs

20891516

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4S)-1-(4,6-dimethylpyrimidin-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)	2.05	8.83	-17.06	2	7	0	93	381.461	2	↓ MOL2 SDF SMILES Flexibase

20891522

Analogs

20891526

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4R)-1-(4,6-dimethylpyrimidin-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)	2.03	8.81	-17.55	2	7	0	93	381.461	2	↓ MOL2 SDF SMILES Flexibase

20891526

Analogs

20891522

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thia (4S)-1-(4,6-dimethylpyrimidin-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)	2.03	8.84	-17.72	2	7	0	93	381.461	2	↓ MOL2 SDF SMILES Flexibase

20891531

Analogs

20891535

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-propoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thia (4S)-1-(4,6-dimethylpyrimidin-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)	3.47	12.75	-14.44	1	7	0	82	423.542	5	↓ MOL2 SDF SMILES Flexibase

20891535

Analogs

20735471
20891531

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-propoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thia (4R)-1-(4,6-dimethylpyrimidin-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)	3.47	12.72	-14.56	1	7	0	82	423.542	5	↓ MOL2 SDF SMILES Flexibase

20891552

Analogs

20891556
20891508
20891512

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-allyloxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thi (4R)-4-(4-allyloxyphenyl)-1-(4,6…

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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)	3.23	12.52	-14.88	1	7	0	82	421.526	5	↓ MOL2 SDF SMILES Flexibase

20891556

Analogs

20891508
20891512
20891552

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-allyloxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thi (4S)-4-(4-allyloxyphenyl)-1-(4,6…

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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)	3.23	12.55	-14.77	1	7	0	82	421.526	5	↓ MOL2 SDF SMILES Flexibase

20891561

Analogs

20891565

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4 (4R)-1-(4,6-dimethylpyrimidin-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)	2.75	12.48	-16.78	1	7	0	82	419.51	4	↓ MOL2 SDF SMILES Flexibase

20891565

Analogs

20891561

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4 (4S)-1-(4,6-dimethylpyrimidin-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)	2.75	12.52	-16.71	1	7	0	82	419.51	4	↓ MOL2 SDF SMILES Flexibase

20891584

Analogs

20891588

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaze (4S)-4-(2-bromophenyl)-1-(4,6-di…

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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)	3.29	12.19	-13.64	1	6	0	73	444.358	2	↓ MOL2 SDF SMILES Flexibase

20891588

Analogs

20891584

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaze (4R)-4-(2-bromophenyl)-1-(4,6-di…

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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)	3.29	12.17	-13.62	1	6	0	73	444.358	2	↓ MOL2 SDF SMILES Flexibase

20891592

Analogs

20891596

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4S)-4-(2-chlorophenyl)-1-(4,6-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	12.12	-13.71	1	6	0	73	399.907	2	↓ MOL2 SDF SMILES Flexibase

20891596

Analogs

20720833
20891592

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4R)-4-(2-chlorophenyl)-1-(4,6-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	12.1	-13.66	1	6	0	73	399.907	2	↓ MOL2 SDF SMILES Flexibase

20891608

Analogs

20891613

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaze (4R)-4-(3-bromophenyl)-1-(4,6-di…

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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)	3.32	12.32	-13.19	1	6	0	73	444.358	2	↓ MOL2 SDF SMILES Flexibase

20891613

Analogs

20891608

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaze (4S)-4-(3-bromophenyl)-1-(4,6-di…

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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)	3.32	12.33	-13.2	1	6	0	73	444.358	2	↓ MOL2 SDF SMILES Flexibase

20891618

Analogs

20891621
20720833

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Popular Name: (4R)-4-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4R)-4-(3-chlorophenyl)-1-(4,6-d…

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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)	3.19	12.22	-13.29	1	6	0	73	399.907	2	↓ MOL2 SDF SMILES Flexibase

20891621

Analogs

20720833
20891618

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Popular Name: (4S)-4-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4S)-4-(3-chlorophenyl)-1-(4,6-d…

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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)	3.19	12.23	-13.28	1	6	0	73	399.907	2	↓ MOL2 SDF SMILES Flexibase

20891641

Analogs

20891646

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Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4R)-1-(4,6-dimethylpyrimidin-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)	2.69	11.75	-14.78	1	6	0	73	383.452	2	↓ MOL2 SDF SMILES Flexibase

20891646

Analogs

20891641

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiaz (4S)-1-(4,6-dimethylpyrimidin-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)	2.69	11.8	-14.61	1	6	0	73	383.452	2	↓ MOL2 SDF SMILES Flexibase

20891649

Analogs

20891652

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Popular Name: (4S)-4-(2,3-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]t (4S)-4-(2,3-difluorophenyl)-1-(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)	2.76	11.81	-14.46	1	6	0	73	401.442	2	↓ MOL2 SDF SMILES Flexibase

20891652

Analogs

20891649

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,3-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]t (4R)-4-(2,3-difluorophenyl)-1-(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)	2.76	11.78	-21.21	1	6	0	73	401.442	2	↓ MOL2 SDF SMILES Flexibase

20891655

Analogs

20891657

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]t (4S)-4-(2,4-difluorophenyl)-1-(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)	2.79	11.76	-17.88	1	6	0	73	401.442	2	↓ MOL2 SDF SMILES Flexibase

20891657

Analogs

20891655

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]t (4R)-4-(2,4-difluorophenyl)-1-(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)	2.79	11.77	-17.86	1	6	0	73	401.442	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76696
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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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', {
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