ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11538258

Analogs

11538259

Draw Identity 99% 90% 80% 70%

Popular Name: N-carbamoyl-2-(methyl-oxo-phenethyl-BLAHyl)sulfanyl-acetamide N-carbamoyl-2-(methyl-oxo-phenet…

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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)	3.57	-4.11	-21.82	3	7	0	107	456.593	6	↓ MOL2 SDF SMILES Flexibase

11538259

Analogs

11538258

Draw Identity 99% 90% 80% 70%

Popular Name: N-carbamoyl-2-(methyl-oxo-phenethyl-BLAHyl)sulfanyl-acetamide N-carbamoyl-2-(methyl-oxo-phenet…

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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)	3.57	-4.11	-21.74	3	7	0	107	456.593	6	↓ MOL2 SDF SMILES Flexibase

11538260

Analogs

11538262

Draw Identity 99% 90% 80% 70%

Popular Name: N-(methylcarbamoyl)-2-(methyl-oxo-phenethyl-BLAHyl)sulfanyl-acetamide N-(methylcarbamoyl)-2-(methyl-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)	3.94	-3.26	-21.76	2	7	0	93	470.62	6	↓ MOL2 SDF SMILES Flexibase

11538262

Analogs

11538260

Draw Identity 99% 90% 80% 70%

Popular Name: N-(methylcarbamoyl)-2-(methyl-oxo-phenethyl-BLAHyl)sulfanyl-acetamide N-(methylcarbamoyl)-2-(methyl-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)	3.94	-3.26	-21.77	2	7	0	93	470.62	6	↓ MOL2 SDF SMILES Flexibase

11538291

Analogs

11538292
21461908
21461909

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-N-methyl-2-(methyl-oxo-phenethyl-BLAHyl)sulfanyl-acetamide N-(2-cyanoethyl)-N-methyl-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)	3.99	1.12	-17.77	0	6	0	79	480.659	8	↓ MOL2 SDF SMILES Flexibase

11538292

Analogs

21461908
21461909
11538291

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-N-methyl-2-(methyl-oxo-phenethyl-BLAHyl)sulfanyl-acetamide N-(2-cyanoethyl)-N-methyl-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)	3.99	1.12	-17.81	0	6	0	79	480.659	8	↓ MOL2 SDF SMILES Flexibase

18954226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(7R)-7-methyl-4-oxo-3-phenethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]- 2-[[(7R)-7-methyl-4-oxo-3-phenet…

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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	12.54	-12.37	1	5	0	64	451.617	7	↓ MOL2 SDF SMILES Flexibase

18954227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(7S)-7-methyl-4-oxo-3-phenethyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]- 2-[[(7S)-7-methyl-4-oxo-3-phenet…

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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	12.54	-12.37	1	5	0	64	451.617	7	↓ MOL2 SDF SMILES Flexibase

11807890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-oxo-BLAHyl]sulfanylpropanamide 3-[2-(3,4-dimethoxyphenyl)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)	3.83	-2.72	-20.48	2	7	0	96	487.647	9	↓ MOL2 SDF SMILES Flexibase

11807892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-oxo-BLAHyl]sulfanylpropanamide 3-[2-(3,4-dimethoxyphenyl)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)	3.83	-2.72	-20.49	2	7	0	96	487.647	9	↓ MOL2 SDF SMILES Flexibase

19993923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-phenethyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-one 2-methyl-3-phenethyl-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)	3.88	11.55	-13.41	0	3	0	35	324.449	3	↓ MOL2 SDF SMILES Flexibase

11840709

Analogs

11840711
12041387
12041391

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3-isopropoxypropylamino)-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e (7S)-7-(3-isopropoxypropylamino)…

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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)	4.30	-1.35	-52.52	2	6	1	70	456.632	10	↓ MOL2 SDF SMILES Flexibase

11840711

Analogs

12041387
12041391
11840709

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3-isopropoxypropylamino)-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e (7R)-7-(3-isopropoxypropylamino)…

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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)	4.30	-1.36	-52.51	2	6	1	70	456.632	10	↓ MOL2 SDF SMILES Flexibase

20891341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-carbamoyl-2-[[3-[2-(4-fluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2 N-carbamoyl-2-[[3-[2-(4-fluoroph…

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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)	3.26	9.39	-26.58	3	7	0	107	460.556	6	↓ MOL2 SDF SMILES Flexibase

20893230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-[2-(4-fluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl 2-[[3-[2-(4-fluorophenyl)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)	3.61	9.13	-15.08	2	5	0	78	417.531	6	↓ MOL2 SDF SMILES Flexibase

20897717

Analogs

20897720

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-[2-(4-fluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sul (2R)-2-[[3-[2-(4-fluorophenyl)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)	3.97	10.06	-14.74	2	5	0	78	431.558	6	↓ MOL2 SDF SMILES Flexibase

20897720

Analogs

20897717

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3-[2-(4-fluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sul (2S)-2-[[3-[2-(4-fluorophenyl)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)	3.97	10.06	-14.59	2	5	0	78	431.558	6	↓ MOL2 SDF SMILES Flexibase

12036122

Analogs

12036125

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(7R)-3-[2-(2-fluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-7-yl] N-[2-[[(7R)-3-[2-(2-fluorophenyl…

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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	-2.67	-59.86	3	6	1	81	429.541	7	↓ MOL2 SDF SMILES Flexibase

12036125

Analogs

12036122

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(7S)-3-[2-(2-fluorophenyl)ethyl]-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-7-yl] N-[2-[[(7S)-3-[2-(2-fluorophenyl…

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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	-2.67	-59.87	3	6	1	81	429.541	7	↓ MOL2 SDF SMILES Flexibase

12039472

Analogs

12039475
12452024
12452026
14997592
14997595

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(isopropylamino)-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidi (7S)-7-(isopropylamino)-3-[2-(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)	3.98	-0.71	-46.75	2	5	1	61	398.552	6	↓ MOL2 SDF SMILES Flexibase

12039475

Analogs

12452024
12452026
14997592
14997595
15008624

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(isopropylamino)-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidi (7R)-7-(isopropylamino)-3-[2-(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)	3.98	-0.72	-46.78	2	5	1	61	398.552	6	↓ MOL2 SDF SMILES Flexibase

12041387

Analogs

12041391
11840709
11840711

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3-ethoxypropylamino)-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyr (7R)-7-(3-ethoxypropylamino)-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)	3.93	-1.62	-52.59	2	6	1	70	442.605	10	↓ MOL2 SDF SMILES Flexibase

12041391

Analogs

12041387
11840709
11840711

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3-ethoxypropylamino)-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyr (7S)-7-(3-ethoxypropylamino)-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)	3.93	-1.61	-52.54	2	6	1	70	442.605	10	↓ MOL2 SDF SMILES Flexibase

68955883

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.11	10.55	-22.4	0	5	0	69	448.635	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40998
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 = 40998 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40998&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": "40998"        

    });
</script>

ZINC 12

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