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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35892738

Analogs

13998066
4889439

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-ethylpiperazin-1-yl)-2-propyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 4-(4-ethylpiperazin-1-yl)-2-prop…

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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	12.03	-42.63	1	4	1	33	345.536	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	9.81	-6.16	0	4	0	32	344.528	4	↓ MOL2 SDF SMILES Flexibase

35892755

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)	4.76	11.95	-8.87	0	6	0	59	402.564	6	↓ MOL2 SDF SMILES Flexibase

35892760

Analogs

35552885
35552879
35847986

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-allylpiperazin-1-yl)-2-butyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 4-(4-allylpiperazin-1-yl)-2-buty…

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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)	4.96	13.38	-42.84	1	4	1	33	371.574	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	11.13	-6.05	0	4	0	32	370.566	6	↓ MOL2 SDF SMILES Flexibase

12210835

Analogs

12210897
20319482
34755845
34755847
34755850

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-ethylpiperazin-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidine 4-(4-ethylpiperazin-1-yl)-2-meth…

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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	-1.89	-41.73	1	4	1	33	349.549	3	↓ MOL2 SDF SMILES Flexibase

12210897

Analogs

20319482
34755845
34755847
34755850
12210835

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidine 4-(4-methylpiperazin-1-yl)-2-met…

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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)	4.07	-2.02	-42.93	1	4	1	33	335.522	2	↓ MOL2 SDF SMILES Flexibase

12210914

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)	4.51	-2.48	-10.5	0	6	0	59	392.55	4	↓ MOL2 SDF SMILES Flexibase

12210946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-methylsulfanyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)piperazine-1-carbaldehyde 4-(2-methylsulfanyl-5,6,7,8-tetr…

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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)	3.45	-2.67	-12.67	0	5	0	49	348.497	2	↓ MOL2 SDF SMILES Flexibase

12210949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-methylsulfanyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)piperazin-1-yl]ethanone 1-[4-(2-methylsulfanyl-5,6,7,8-t…

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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)	3.43	-2.79	-12.43	0	5	0	49	362.524	2	↓ MOL2 SDF SMILES Flexibase

57292053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[4-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide N,N-dimethyl-2-[4-(5,6,7,8-tetra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	8.16	-11.17	0	6	0	53	359.499	3	↓ MOL2 SDF SMILES Flexibase

1377031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-esylpiperazino)-2-ethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 4-(4-esylpiperazino)-2-ethyl-5,6…

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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)	3.00	-6.28	-12.01	0	6	0	66	394.566	4	↓ MOL2 SDF SMILES Flexibase

1377033

Analogs

4218018
16738415

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-4-(4-mesylpiperazino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 2-ethyl-4-(4-mesylpiperazino)-5,…

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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)	2.63	7.22	-12.09	0	6	0	66	380.539	3	↓ MOL2 SDF SMILES Flexibase

1377058

Analogs

35849229
35849230
35865720
35865721

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-isopropyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)piperazino]propan-1-one 1-[4-(2-isopropyl-5,6,7,8-tetrah…

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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)	3.93	-1.85	-11.52	0	5	0	49	372.538	3	↓ MOL2 SDF SMILES Flexibase

1377064

Analogs

35865133
35865943
35865945

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]piperazin 2-chloro-1-[4-[(7S)-2-ethyl-7-me…

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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)	3.65	10.87	-12.58	0	5	0	49	392.956	3	↓ MOL2 SDF SMILES Flexibase

1377065

Analogs

35865133
35865943
35865945

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]piperazin 2-chloro-1-[4-[(7R)-2-ethyl-7-me…

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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)	3.65	10.87	-12.41	0	5	0	49	392.956	3	↓ MOL2 SDF SMILES Flexibase

1377072

Analogs

35867935
35867936

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(4-esylpiperazino)-2-ethyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7S)-4-(4-esylpiperazino)-2-ethy…

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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)	3.48	-5.89	-11.53	0	6	0	66	408.593	4	↓ MOL2 SDF SMILES Flexibase

1377073

Analogs

35867935
35867936

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(4-esylpiperazino)-2-ethyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7R)-4-(4-esylpiperazino)-2-ethy…

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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)	3.48	-5.92	-11.67	0	6	0	66	408.593	4	↓ MOL2 SDF SMILES Flexibase

1377076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-ethyl-4-(4-mesylpiperazino)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7S)-2-ethyl-4-(4-mesylpiperazin…

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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)	3.10	-5.85	-12.07	0	6	0	66	394.566	3	↓ MOL2 SDF SMILES Flexibase

1377077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-ethyl-4-(4-mesylpiperazino)-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7R)-2-ethyl-4-(4-mesylpiperazin…

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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)	3.10	-5.88	-12.21	0	6	0	66	394.566	3	↓ MOL2 SDF SMILES Flexibase

1377098

Analogs

35849225
35849227
35865385
35865387
35865388

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[4-[(7S)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]piper 2-chloro-1-[4-[(7S)-2-isopropyl-…

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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)	4.14	-1.91	-12.75	0	5	0	49	406.983	3	↓ MOL2 SDF SMILES Flexibase

1377099

Analogs

35849225
35849227
35865385
35865387
35865388

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[4-[(7R)-2-isopropyl-7-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]piper 2-chloro-1-[4-[(7R)-2-isopropyl-…

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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)	4.14	-1.92	-12.83	0	5	0	49	406.983	3	↓ MOL2 SDF SMILES Flexibase

1377110

Analogs

4218018

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-2-ethyl-4-(4-mesylpiperazino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7S)-7-tert-butyl-2-ethyl-4-(4-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)	4.43	-4.95	-11.91	0	6	0	66	436.647	4	↓ MOL2 SDF SMILES Flexibase

1377111

Analogs

4218018

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-2-ethyl-4-(4-mesylpiperazino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7R)-7-tert-butyl-2-ethyl-4-(4-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)	4.43	-4.95	-11.95	0	6	0	66	436.647	4	↓ MOL2 SDF SMILES Flexibase

1377138

Analogs

4218018
35888288

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(4-esylpiperazino)-2,7-dimethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7S)-4-(4-esylpiperazino)-2,7-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)	2.90	-5.92	-11.78	0	6	0	66	394.566	3	↓ MOL2 SDF SMILES Flexibase

1377139

Analogs

35888288

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(4-esylpiperazino)-2,7-dimethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7R)-4-(4-esylpiperazino)-2,7-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)	2.90	-5.94	-11.88	0	6	0	66	394.566	3	↓ MOL2 SDF SMILES Flexibase

1377150

Analogs

16738415

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(4-mesylpiperazino)-2,7-dimethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7S)-4-(4-mesylpiperazino)-2,7-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)	2.53	-5.89	-12.27	0	6	0	66	380.539	2	↓ MOL2 SDF SMILES Flexibase

1377151

Analogs

16738415

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(4-mesylpiperazino)-2,7-dimethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7R)-4-(4-mesylpiperazino)-2,7-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)	2.53	-5.91	-12.32	0	6	0	66	380.539	2	↓ MOL2 SDF SMILES Flexibase

1377156

Analogs

4218018
35888288

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-4-(4-esylpiperazino)-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7S)-7-tert-butyl-4-(4-esylpiper…

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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	-5.02	-11.59	0	6	0	66	436.647	4	↓ MOL2 SDF SMILES Flexibase

1377157

Analogs

4218018
35888288

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-4-(4-esylpiperazino)-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7R)-7-tert-butyl-4-(4-esylpiper…

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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	-5.02	-11.6	0	6	0	66	436.647	4	↓ MOL2 SDF SMILES Flexibase

1377158

Analogs

16738415

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-4-(4-mesylpiperazino)-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7S)-7-tert-butyl-4-(4-mesylpipe…

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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)	3.85	-4.98	-12.1	0	6	0	66	422.62	3	↓ MOL2 SDF SMILES Flexibase

1377159

Analogs

16738415

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-4-(4-mesylpiperazino)-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine (7R)-7-tert-butyl-4-(4-mesylpipe…

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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)	3.85	-4.98	-12.07	0	6	0	66	422.62	3	↓ MOL2 SDF SMILES Flexibase

1377160

Analogs

25523325
25523330

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(7S)-7-tert-butyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]piperazino]ethanone 1-[4-[(7S)-7-tert-butyl-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)	3.75	-0.91	-11.09	0	5	0	49	372.538	2	↓ MOL2 SDF SMILES Flexibase

1377161

Analogs

25523325
25523330

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Popular Name: 1-[4-[(7R)-7-tert-butyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl]piperazino]ethanone 1-[4-[(7R)-7-tert-butyl-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)	3.75	-0.95	-11.34	0	5	0	49	372.538	2	↓ MOL2 SDF SMILES Flexibase

1378877

Analogs

1357303
1357305

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Popular Name: N-methyl-4-(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioami N-methyl-4-(2-methyl-5,6,7,8-tet…

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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)	2.87	-4.84	-15.91	1	5	0	44	361.54	3	↓ MOL2 SDF SMILES Flexibase

1378878

Analogs

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Popular Name: N-ethyl-4-(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamid N-ethyl-4-(2-methyl-5,6,7,8-tetr…

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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)	3.25	-4.73	-14.84	1	5	0	44	375.567	4	↓ MOL2 SDF SMILES Flexibase

1378885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-ethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)-N-methyl-piperazine-1-carbothioami 4-(2-ethyl-5,6,7,8-tetrahydroben…

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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)	3.44	-4.81	-15.75	1	5	0	44	375.567	4	↓ MOL2 SDF SMILES Flexibase

1378886

Analogs

4218050
1357303
1357305

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-ethyliminio-[4-(2-ethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)piperazino]methane (Z)-ethyliminio-[4-(2-ethyl-5,6,…

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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)	3.86	11.05	-11.11	1	5	0	46	389.594	4	↓ MOL2 SDF SMILES Flexibase

4889439

Analogs

4910560
4910566
13998066
35892738
2680152

Draw Identity 99% 90% 80% 70%

Popular Name: [1]Benzothieno[2,3-d]pyrimidine, 2-ethyl-5,6,7,8-tetrahydro-4-(1-piperazinyl)- (9CI) [1]Benzothieno[2,3-d]pyrimidine,…

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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)	2.65	-3.77	-50.42	2	4	1	45	303.455	2	↓ MOL2 SDF SMILES Flexibase

65547799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol (2S)-1-[4-(5,6,7,8-tetrahydroben…

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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)	2.32	5.9	-7.26	1	5	0	52	332.473	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.18	-43.79	2	5	1	54	333.481	3	↓ MOL2 SDF SMILES Flexibase

65547801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol (2R)-1-[4-(5,6,7,8-tetrahydroben…

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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)	2.32	5.96	-7.17	1	5	0	52	332.473	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.2	-43.65	2	5	1	54	333.481	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40601
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 = 40601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40601&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": "40601"        

    });
</script>

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