ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62816671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4-chloro-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4R)-1-[(4-chloro-5,6-dimethyl-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)	2.81	7	-12.11	0	4	0	46	309.822	2	↓ MOL2 SDF SMILES Flexibase

62816672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4-chloro-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4S)-1-[(4-chloro-5,6-dimethyl-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)	2.81	7.01	-12.28	0	4	0	46	309.822	2	↓ MOL2 SDF SMILES Flexibase

62816681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4R)-1-[(4-chlorothieno[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)	2.21	5.85	-12.09	0	4	0	46	281.768	2	↓ MOL2 SDF SMILES Flexibase

62816682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4S)-1-[(4-chlorothieno[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)	2.21	5.85	-12.29	0	4	0	46	281.768	2	↓ MOL2 SDF SMILES Flexibase

62817707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4-amino-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4R)-1-[(4-amino-5,6-dimethyl-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)	1.61	5.8	-15.65	2	5	0	72	290.392	2	↓ MOL2 SDF SMILES Flexibase

62817708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4-amino-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4S)-1-[(4-amino-5,6-dimethyl-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)	1.61	5.81	-15.8	2	5	0	72	290.392	2	↓ MOL2 SDF SMILES Flexibase

62817721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-4-methyl-pyrrolidin-2-one (4R)-1-[[5,6-dimethyl-4-(methyla…

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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)	1.99	7.01	-16.19	1	5	0	58	304.419	3	↓ MOL2 SDF SMILES Flexibase

62817722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-4-methyl-pyrrolidin-2-one (4S)-1-[[5,6-dimethyl-4-(methyla…

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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)	1.99	7.02	-16.38	1	5	0	58	304.419	3	↓ MOL2 SDF SMILES Flexibase

62817723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4R)-1-[(4-aminothieno[2,3-d]pyr…

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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)	1.01	4.26	-12.95	2	5	0	72	262.338	2	↓ MOL2 SDF SMILES Flexibase

62817724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4S)-1-[(4-aminothieno[2,3-d]pyr…

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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)	1.01	4.26	-13.1	2	5	0	72	262.338	2	↓ MOL2 SDF SMILES Flexibase

62817725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-methyl-1-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrrolidin-2-one (4R)-4-methyl-1-[[4-(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)	1.39	5.42	-13.11	1	5	0	58	276.365	3	↓ MOL2 SDF SMILES Flexibase

62817726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-methyl-1-[[4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrrolidin-2-one (4S)-4-methyl-1-[[4-(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)	1.39	5.42	-13.32	1	5	0	58	276.365	3	↓ MOL2 SDF SMILES Flexibase

62817727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-4-methyl-pyrrolidin-2-one (4R)-1-[[4-(ethylamino)thieno[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)	1.76	6.24	-12.8	1	5	0	58	290.392	4	↓ MOL2 SDF SMILES Flexibase

62817728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-4-methyl-pyrrolidin-2-one (4S)-1-[[4-(ethylamino)thieno[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)	1.76	6.25	-12.91	1	5	0	58	290.392	4	↓ MOL2 SDF SMILES Flexibase

62817729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-methyl-1-[[4-(propylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrrolidin-2-one (4R)-4-methyl-1-[[4-(propylamino…

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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)	2.27	6.99	-12.7	1	5	0	58	304.419	5	↓ MOL2 SDF SMILES Flexibase

62817730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-methyl-1-[[4-(propylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrrolidin-2-one (4S)-4-methyl-1-[[4-(propylamino…

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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)	2.27	7	-12.84	1	5	0	58	304.419	5	↓ MOL2 SDF SMILES Flexibase

62817793

Analogs

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Popular Name: (4R)-1-[(4-hydrazinothieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4R)-1-[(4-hydrazinothieno[2,3-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)	0.77	4.13	-13.34	3	6	0	84	277.353	3	↓ MOL2 SDF SMILES Flexibase

62817794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4-hydrazinothieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4S)-1-[(4-hydrazinothieno[2,3-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)	0.77	4.13	-13.48	3	6	0	84	277.353	3	↓ MOL2 SDF SMILES Flexibase

62817801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4-hydrazino-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4R)-1-[(4-hydrazino-5,6-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)	1.37	5.53	-16.04	3	6	0	84	305.407	3	↓ MOL2 SDF SMILES Flexibase

62817802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4-hydrazino-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-4-methyl-pyrrolidin-2-one (4S)-1-[(4-hydrazino-5,6-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)	1.37	5.54	-16.14	3	6	0	84	305.407	3	↓ MOL2 SDF SMILES Flexibase

37328376

Analogs

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Popular Name: 1-[(4-chloro-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]pyrrolidin-2-one 1-[(4-chloro-5,6-dimethyl-thieno…

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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)	2.33	6.4	-12.86	0	4	0	46	295.795	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 279965
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 = 279965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=279965&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": "279965"        

    });
</script>

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Structural Results Found: (before additional filtering)

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