ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20237674

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)	3.38	8.7	-16.19	3	8	0	116	460.581	8	↓ MOL2 SDF SMILES Flexibase

20237677

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)	3.38	8.73	-16.29	3	8	0	116	460.581	8	↓ MOL2 SDF SMILES Flexibase

12400960

Analogs

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Popular Name: N-benzyl-2-[(4-ethyl-7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfany N-benzyl-2-[(4-ethyl-7,8-dimethy…

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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	-1.3	-14.01	1	5	0	64	415.584	7	↓ MOL2 SDF SMILES Flexibase

12400961

Analogs

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Popular Name: N-benzyl-2-[(4-ethyl-7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfany N-benzyl-2-[(4-ethyl-7,8-dimethy…

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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	-1.37	-13.89	1	5	0	64	415.584	7	↓ MOL2 SDF SMILES Flexibase

22675585

Analogs

3470527
3470663

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Popular Name: 2-(3-allyl-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-(p-tolylmethyl)acetami 2-(3-allyl-5,6-dimethyl-4-oxo-th…

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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)	4.17	12.91	-13.33	0	5	0	55	427.595	7	↓ MOL2 SDF SMILES Flexibase

36636658

Analogs

36636660

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Popular Name: N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(3-isopropyl-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)s N-[(1R)-1-(3,4-dimethylphenyl)et…

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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	11.93	-12.12	1	5	0	64	443.638	6	↓ MOL2 SDF SMILES Flexibase

36636660

Analogs

36636658

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Popular Name: N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(3-isopropyl-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)s N-[(1S)-1-(3,4-dimethylphenyl)et…

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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	11.92	-12.09	1	5	0	64	443.638	6	↓ MOL2 SDF SMILES Flexibase

22709361

Analogs

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Popular Name: (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-propana (2R)-N-[(1R)-1-(4-fluorophenyl)e…

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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	8.97	-15.27	1	5	0	64	391.493	5	↓ MOL2 SDF SMILES Flexibase

22709366

Analogs

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Popular Name: (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-methyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-propana (2R)-N-[(1S)-1-(4-fluorophenyl)e…

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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	8.97	-15.32	1	5	0	64	391.493	5	↓ MOL2 SDF SMILES Flexibase

22709369

Analogs

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Popular Name: (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-propana (2S)-N-[(1R)-1-(4-fluorophenyl)e…

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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	8.98	-15.4	1	5	0	64	391.493	5	↓ MOL2 SDF SMILES Flexibase

22709373

Analogs

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Popular Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-methyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-propana (2S)-N-[(1S)-1-(4-fluorophenyl)e…

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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	8.98	-15.28	1	5	0	64	391.493	5	↓ MOL2 SDF SMILES Flexibase

13266457

Analogs

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Popular Name: 4-[[[2-(3,5,6-trimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benzoic 4-[[[2-(3,5,6-trimethyl-4-oxo-th…

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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)	2.74	8.04	-57.93	1	7	-1	104	416.504	6	↓ MOL2 SDF SMILES Flexibase

13266458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]methy 4-[[[2-[3-(3-ethoxypropyl)-5,6-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)	3.38	9.83	-58.98	1	8	-1	113	488.611	11	↓ MOL2 SDF SMILES Flexibase

13266757

Analogs

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Popular Name: 2-methoxy-5-[[[2-(3,5,6-trimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]methyl]benz 2-methoxy-5-[[[2-(3,5,6-trimethy…

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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)	2.81	8.12	-64.65	1	8	-1	113	446.53	7	↓ MOL2 SDF SMILES Flexibase

57929202

Analogs

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Popular Name: 2-(3-methyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(o-tolylmethyl)acetamide 2-(3-methyl-4-oxo-thieno[2,3-d]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)	2.64	7.81	-12.94	1	5	0	64	359.476	5	↓ MOL2 SDF SMILES Flexibase

57933900

Analogs

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Popular Name: N-(o-tolylmethyl)-2-(3,5,6-trimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-acetamide N-(o-tolylmethyl)-2-(3,5,6-trime…

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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	9.16	-12.49	1	5	0	64	387.53	5	↓ MOL2 SDF SMILES Flexibase

14246642

Analogs

14246643

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-chlorophenyl)methyl]-2-[6-ethyl-3-(3-methoxypropyl)-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sul (2S)-N-[(2-chlorophenyl)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)	4.28	10.79	-13.18	1	6	0	73	480.055	10	↓ MOL2 SDF SMILES Flexibase

14246643

Analogs

14246642

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2-chlorophenyl)methyl]-2-[6-ethyl-3-(3-methoxypropyl)-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sul (2R)-N-[(2-chlorophenyl)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)	4.28	10.79	-13.4	1	6	0	73	480.055	10	↓ MOL2 SDF SMILES Flexibase

68887651

Analogs

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Popular Name: 2-(3-allyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-chlorophenyl)methyl]acetamide 2-(3-allyl-4-oxo-thieno[2,3-d]py…

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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)	3.53	9.01	-13.14	1	5	0	64	405.932	7	↓ MOL2 SDF SMILES Flexibase

68887744

Analogs

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Popular Name: 2-(3-allyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide 2-(3-allyl-4-oxo-thieno[2,3-d]py…

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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)	2.89	7.83	-13.66	1	6	0	73	401.513	8	↓ MOL2 SDF SMILES Flexibase

68887748

Analogs

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Popular Name: 2-(3-allyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-methyl-acetamide 2-(3-allyl-4-oxo-thieno[2,3-d]py…

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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	9.94	-16.7	0	6	0	64	415.54	8	↓ MOL2 SDF SMILES Flexibase

68887763

Analogs

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Popular Name: 2-(3-allyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide 2-(3-allyl-4-oxo-thieno[2,3-d]py…

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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)	2.94	7.8	-14.03	1	6	0	73	401.513	8	↓ MOL2 SDF SMILES Flexibase

68887771

Analogs

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Popular Name: 2-(3-allyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide 2-(3-allyl-4-oxo-thieno[2,3-d]py…

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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)	4.12	9.85	-13.44	1	5	0	64	419.959	7	↓ MOL2 SDF SMILES Flexibase

68887772

Analogs

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Popular Name: 2-(3-allyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide 2-(3-allyl-4-oxo-thieno[2,3-d]py…

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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)	4.12	9.85	-13.45	1	5	0	64	419.959	7	↓ MOL2 SDF SMILES Flexibase

68889055

Analogs

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Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-acetamide N-[(1S)-1-(4-chlorophenyl)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)	3.47	8.38	-14	1	5	0	64	393.921	5	↓ MOL2 SDF SMILES Flexibase

68889056

Analogs

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Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-acetamide N-[(1R)-1-(4-chlorophenyl)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)	3.47	8.38	-14	1	5	0	64	393.921	5	↓ MOL2 SDF SMILES Flexibase

68889065

Analogs

7237249

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-isopropyl-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(p-tolylmethyl)acetamide 2-(3-isopropyl-5,6-dimethyl-4-ox…

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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)	4.02	10.55	-11.66	1	5	0	64	415.584	6	↓ MOL2 SDF SMILES Flexibase

68889073

Analogs

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Popular Name: 2-(3-isopropyl-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]ac 2-(3-isopropyl-5,6-dimethyl-4-ox…

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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	9.21	-12.79	1	6	0	73	431.583	7	↓ MOL2 SDF SMILES Flexibase

68889074

Analogs

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Popular Name: 2-(3-isopropyl-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N 2-(3-isopropyl-5,6-dimethyl-4-ox…

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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	11.31	-13.19	0	6	0	64	445.61	7	↓ MOL2 SDF SMILES Flexibase

68889075

Analogs

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Popular Name: 2-(3-isopropyl-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]ac 2-(3-isopropyl-5,6-dimethyl-4-ox…

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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)	3.63	9.17	-13.11	1	6	0	73	431.583	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59643
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 = 59643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59643&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": "59643"        

    });
</script>

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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

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

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