ZINC 12

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ZINC Item

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41527241

Analogs

41527244
41527393

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzylamino)-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-(benzylamino)-3-propyl-5,6,7,8…

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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)	4.44	13.16	-10.16	1	4	0	47	353.491	5	↓ MOL2 SDF SMILES Flexibase

41527243

Analogs

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Popular Name: 2-[(2-chlorophenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(2-chlorophenyl)methylamino]-…

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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	13.57	-10.74	1	4	0	47	387.936	5	↓ MOL2 SDF SMILES Flexibase

41527244

Analogs

41527241

Draw Identity 99% 90% 80% 70%

Popular Name: 3-propyl-2-(p-tolylmethylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 3-propyl-2-(p-tolylmethylamino)-…

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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	13.83	-10.15	1	4	0	47	367.518	5	↓ MOL2 SDF SMILES Flexibase

41527246

Analogs

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Popular Name: 2-[(4-fluorophenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(4-fluorophenyl)methylamino]-…

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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)	4.61	13.22	-11.45	1	4	0	47	371.481	5	↓ MOL2 SDF SMILES Flexibase

41527248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-methoxyphenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(4-methoxyphenyl)methylamino]…

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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)	4.50	12.46	-11.67	1	5	0	56	383.517	6	↓ MOL2 SDF SMILES Flexibase

41527264

Analogs

41527266

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-phenylethyl]amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[[(1S)-1-phenylethyl]amino]-3-…

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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)	5.00	14.02	-10.53	1	4	0	47	367.518	5	↓ MOL2 SDF SMILES Flexibase

41527266

Analogs

41527264

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-phenylethyl]amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[[(1R)-1-phenylethyl]amino]-3-…

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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)	5.00	14	-10.5	1	4	0	47	367.518	5	↓ MOL2 SDF SMILES Flexibase

41527267

Analogs

41527269

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(methyl)amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[benzyl(methyl)amino]-3-propyl…

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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)	4.69	14.59	-11.79	0	4	0	38	367.518	5	↓ MOL2 SDF SMILES Flexibase

41527269

Analogs

41527273
41527267

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(ethyl)amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[benzyl(ethyl)amino]-3-propyl-…

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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)	5.06	14.24	-13.57	0	4	0	38	381.545	6	↓ MOL2 SDF SMILES Flexibase

41527271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-methoxyphenyl)methyl-methyl-amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4 2-[(4-methoxyphenyl)methyl-methy…

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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)	4.74	13.89	-13.99	0	5	0	47	397.544	6	↓ MOL2 SDF SMILES Flexibase

41527275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)methyl-methyl-amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4- 2-[(4-fluorophenyl)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)	4.85	14.65	-13.39	0	4	0	38	385.508	5	↓ MOL2 SDF SMILES Flexibase

41527277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethoxyphenyl)methyl-methyl-amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimid 2-[(3,4-dimethoxyphenyl)methyl-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)	4.33	13.78	-15.76	0	6	0	57	427.57	7	↓ MOL2 SDF SMILES Flexibase

41527279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)methyl-methyl-amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4- 2-[(4-chlorophenyl)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)	5.37	15.11	-12.55	0	4	0	38	401.963	5	↓ MOL2 SDF SMILES Flexibase

41527281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-fluorophenyl)methyl-methyl-amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4- 2-[(2-fluorophenyl)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)	4.80	14.46	-9.81	0	4	0	38	385.508	5	↓ MOL2 SDF SMILES Flexibase

41527283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-fluorophenyl)methyl-methyl-amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4- 2-[(3-fluorophenyl)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)	4.83	14.65	-11.73	0	4	0	38	385.508	5	↓ MOL2 SDF SMILES Flexibase

41527391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(o-tolylmethylamino)-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-(o-tolylmethylamino)-3-propyl-…

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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)	4.84	13.88	-9.94	1	4	0	47	367.518	5	↓ MOL2 SDF SMILES Flexibase

41527393

Analogs

41527241

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(m-tolylmethylamino)-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-(m-tolylmethylamino)-3-propyl-…

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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	13.82	-10.05	1	4	0	47	367.518	5	↓ MOL2 SDF SMILES Flexibase

41527395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(4-chlorophenyl)methylamino]-…

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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)	5.12	13.68	-10.9	1	4	0	47	387.936	5	↓ MOL2 SDF SMILES Flexibase

41527397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(3-chlorophenyl)methylamino]-…

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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)	5.10	13.67	-10.87	1	4	0	47	387.936	5	↓ MOL2 SDF SMILES Flexibase

41527399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-fluorophenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(2-fluorophenyl)methylamino]-…

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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)	4.56	13.19	-11.41	1	4	0	47	371.481	5	↓ MOL2 SDF SMILES Flexibase

41527401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-fluorophenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(3-fluorophenyl)methylamino]-…

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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)	4.58	13.22	-11.59	1	4	0	47	371.481	5	↓ MOL2 SDF SMILES Flexibase

41527403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-methoxyphenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(2-methoxyphenyl)methylamino]…

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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	12.49	-11.16	1	5	0	56	383.517	6	↓ MOL2 SDF SMILES Flexibase

41527405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-methoxyphenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(3-methoxyphenyl)methylamino]…

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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)	4.47	12.46	-11.56	1	5	0	56	383.517	6	↓ MOL2 SDF SMILES Flexibase

41527407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,4-dimethoxyphenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(3,4-dimethoxyphenyl)methylam…

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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)	4.09	12.35	-14	1	6	0	65	413.543	7	↓ MOL2 SDF SMILES Flexibase

41527415

Analogs

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Popular Name: 2-[(4-ethoxyphenyl)methylamino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[(4-ethoxyphenyl)methylamino]-…

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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)	4.88	13.38	-11.5	1	5	0	56	397.544	7	↓ MOL2 SDF SMILES Flexibase

41531319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(2-hydroxyethyl)amino]-3-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[benzyl(2-hydroxyethyl)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)	3.18	10.28	-10.85	1	5	0	58	369.49	5	↓ MOL2 SDF SMILES Flexibase

41531391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(2-hydroxyethyl)amino]-3-ethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[benzyl(2-hydroxyethyl)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)	3.55	10.5	-14.44	1	5	0	58	383.517	6	↓ MOL2 SDF SMILES Flexibase

41531463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(2-hydroxyethyl)amino]-3-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[benzyl(2-hydroxyethyl)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)	3.92	11.77	-10.48	1	5	0	58	397.544	6	↓ MOL2 SDF SMILES Flexibase

41531535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-2-[benzyl(2-hydroxyethyl)amino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 3-allyl-2-[benzyl(2-hydroxyethyl…

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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)	3.82	11.64	-11.14	1	5	0	58	395.528	7	↓ MOL2 SDF SMILES Flexibase

41531607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(2-hydroxyethyl)amino]-3-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-[benzyl(2-hydroxyethyl)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)	4.06	11.51	-14.44	1	5	0	58	397.544	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 539121
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 = 539121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=539121&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": "539121"        

    });
</script>

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Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations