ZINC 12

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ZINC Item

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67447399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-isopropoxyphenyl)methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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)	2.82	8.54	-11.23	0	5	0	55	339.439	4	↓ MOL2 SDF SMILES Flexibase

67459305

Analogs

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Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-ethylphenyl)methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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)	2.91	9.07	-8.25	0	4	0	46	309.413	3	↓ MOL2 SDF SMILES Flexibase

67472909

Analogs

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Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(dimethylamino)phenyl]methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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)	2.10	9.01	-8.88	0	5	0	49	324.428	3	↓ MOL2 SDF SMILES Flexibase

67473141

Analogs

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Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-ethoxy-3-methoxy-phenyl)methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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)	2.07	7.75	-10.35	0	6	0	65	355.438	5	↓ MOL2 SDF SMILES Flexibase

67473265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-difluoro-4-methoxy-phenyl)-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (3,5-difluoro-4-methoxy-phenyl)-…

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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)	1.88	7.16	-8.69	0	5	0	55	347.365	4	↓ MOL2 SDF SMILES Flexibase

67489841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenoxy]acetamide 2-[3-(2-tert-butyl-5,7-dihydropy…

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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)	0.81	5.01	-17.94	2	7	0	98	354.41	5	↓ MOL2 SDF SMILES Flexibase

67490947

Analogs

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Popular Name: (2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2,4,5-trimethoxyphenyl)methanone (2-isobutyl-5,7-dihydropyrrolo[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)	1.82	7.03	-12.87	0	7	0	74	371.437	6	↓ MOL2 SDF SMILES Flexibase

67540525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-methoxy-4-methyl-phenyl)methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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)	2.48	7.63	-10.04	0	5	0	55	325.412	3	↓ MOL2 SDF SMILES Flexibase

67540734

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)	1.78	8.26	-10.38	0	6	0	72	339.395	5	↓ MOL2 SDF SMILES Flexibase

67542301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-methoxy-4-methyl-phenyl)methanone (2-ethyl-5,7-dihydropyrrolo[3,4-…

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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)	1.87	7.06	-11.83	0	5	0	55	297.358	3	↓ MOL2 SDF SMILES Flexibase

67561661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-difluoro-3-methoxy-phenyl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (2,4-difluoro-3-methoxy-phenyl)-…

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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)	1.13	5.92	-13.3	0	5	0	55	319.311	3	↓ MOL2 SDF SMILES Flexibase

67725058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-fluoro-3-methyl-phenyl)methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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)	2.58	8.29	-8.44	0	4	0	46	313.376	2	↓ MOL2 SDF SMILES Flexibase

67725630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-chloro-3-fluoro-phenyl)methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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	8.16	-7.59	0	4	0	46	333.794	2	↓ MOL2 SDF SMILES Flexibase

67727136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (2-ethyl-5,7-dihydropyrrolo[3,4-…

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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	7.81	-12.97	0	5	0	55	369.318	5	↓ MOL2 SDF SMILES Flexibase

67739731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-fluoro-2-methoxy-phenyl)methanone (2-ethyl-5,7-dihydropyrrolo[3,4-…

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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)	1.56	6.57	-13.3	0	5	0	55	301.321	3	↓ MOL2 SDF SMILES Flexibase

67740037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2-methoxy-phenyl)-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (4-chloro-2-methoxy-phenyl)-(2-i…

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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)	2.85	8.3	-10.29	0	5	0	55	345.83	4	↓ MOL2 SDF SMILES Flexibase

67740821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chloro-4-methyl-phenyl)-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (3-chloro-4-methyl-phenyl)-(2-is…

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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)	2.69	8.71	-7.52	0	4	0	46	329.831	3	↓ MOL2 SDF SMILES Flexibase

67743749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-dimethylaminophenyl)methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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)	2.15	7.99	-9.87	0	5	0	49	324.428	3	↓ MOL2 SDF SMILES Flexibase

67934446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-3-methyl-phenyl]acetamide N-[4-(2-ethyl-5,7-dihydropyrrolo…

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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)	0.49	5.9	-15.33	1	6	0	75	324.384	3	↓ MOL2 SDF SMILES Flexibase

67947133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chloro-2-methoxy-phenyl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (4-chloro-2-methoxy-phenyl)-(2-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)	2.10	6.92	-10.62	0	5	0	55	317.776	3	↓ MOL2 SDF SMILES Flexibase

67947892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-dimethylphenyl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (2,4-dimethylphenyl)-(2-ethyl-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)	1.72	7.65	-8.35	0	4	0	46	281.359	2	↓ MOL2 SDF SMILES Flexibase

67955163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dichlorophenyl)-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (3,4-dichlorophenyl)-(2-ethyl-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)	2.18	7.2	-7.42	0	4	0	46	322.195	2	↓ MOL2 SDF SMILES Flexibase

67956450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(dimethylamino)phenyl]-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone [2-(dimethylamino)phenyl]-(2-iso…

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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)	1.69	9.04	-8.66	0	5	0	49	324.428	4	↓ MOL2 SDF SMILES Flexibase

67965608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2,4,5-trimethylphenyl)methanone (2-tert-butyl-5,7-dihydropyrrolo…

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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	9.55	-8.17	0	4	0	46	323.44	2	↓ MOL2 SDF SMILES Flexibase

67974711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile 2-(2-tert-butyl-5,7-dihydropyrro…

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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)	1.75	8	-15.6	0	5	0	70	306.369	2	↓ MOL2 SDF SMILES Flexibase

67982810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]acetamide N-[4-(2-isobutyl-5,7-dihydropyrr…

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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)	0.86	6.53	-13.42	1	6	0	75	338.411	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 523891
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 = 523891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=523891&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": "523891"        

    });
</script>

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