ZINC 12

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20890539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-N-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethyl]acetamide 2-(1,3-dimethyl-2,6-dioxo-purin-…

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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)	0.84	2.5	-29.4	1	12	0	139	425.405	7	↓ MOL2 SDF SMILES Flexibase

20890571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-N-[2-(trifluoromethoxy)phenyl]acetamide 2-(1,3-dimethyl-2,6-dioxo-purin-…

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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)	1.79	6.99	-24.62	1	9	0	100	397.313	5	↓ MOL2 SDF SMILES Flexibase

22709054

Analogs

46864907

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-9-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethyl-purine-2,6-dione 8-bromo-9-[[3-(4-methoxyphenyl)-…

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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)	2.95	6.34	-16.95	0	10	0	110	447.249	4	↓ MOL2 SDF SMILES Flexibase

22750998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethyl-purine-2,6-dione 8-bromo-9-[(3-ethyl-1,2,4-oxadia…

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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)	1.44	4.48	-15.04	0	9	0	101	369.179	3	↓ MOL2 SDF SMILES Flexibase

22762267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-9-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethyl-purine-2,6-dione 8-bromo-9-[(3-butyl-1,2,4-oxadia…

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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)	2.50	6.03	-14.85	0	9	0	101	397.233	5	↓ MOL2 SDF SMILES Flexibase

23006733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-9-[[2-(2,4-dimethylphenyl)oxazol-4-yl]methyl]-1,3-dimethyl-purine-2,6-dione 8-bromo-9-[[2-(2,4-dimethylpheny…

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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)	4.06	8.7	-16.55	0	8	0	88	444.289	3	↓ MOL2 SDF SMILES Flexibase

57286243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-9-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione 1,3-dimethyl-9-[[4-[2-nitro-4-(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)	2.45	11.24	-19.1	0	11	0	114	467.408	5	↓ MOL2 SDF SMILES Flexibase

1382685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[4-[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]butyl]piperazino]-1,3,9-trimethyl-xanthine 8-[4-[(1S)-1-[1-(4-fluorobenzyl)…

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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	11.53	-28.97	0	12	0	112	510.578	7	↓ MOL2 SDF SMILES Flexibase

1382687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[4-[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]butyl]piperazino]-1,3,9-trimethyl-xanthine 8-[4-[(1R)-1-[1-(4-fluorobenzyl)…

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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	11.48	-29.34	0	12	0	112	510.578	7	↓ MOL2 SDF SMILES Flexibase

14234180

Analogs

14234183

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione 9-[[(2S)-2-(2,5-dimethoxyphenyl)…

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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)	2.11	9.8	-57.92	1	9	1	85	400.459	5	↓ MOL2 SDF SMILES Flexibase

14234183

Analogs

14234180

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione 9-[[(2R)-2-(2,5-dimethoxyphenyl)…

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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)	2.11	9.75	-57.43	1	9	1	85	400.459	5	↓ MOL2 SDF SMILES Flexibase

14245190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(8-bromo-1,3-dimethyl-2,6-dioxo-purin-9-yl)-N-[(3-methoxyphenyl)methyl]acetamide 2-(8-bromo-1,3-dimethyl-2,6-diox…

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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)	1.73	6.17	-20	1	9	0	100	436.266	5	↓ MOL2 SDF SMILES Flexibase

14570707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-9-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-purine-2,6-dione 8-bromo-9-[[2-(difluoromethoxy)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)	3.35	7.96	-14.26	0	7	0	71	415.194	4	↓ MOL2 SDF SMILES Flexibase

5198912

Analogs

27527409

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-N-[(2-hydroxyphenyl)methyleneamino]acetamide 2-(1,3-dimethyl-2,6-dioxo-purin-…

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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)	1.08	-1.52	-28.25	2	10	0	123	356.342	4	↓ MOL2 SDF SMILES Flexibase

5198929

Analogs

15953314

Draw Identity 99% 90% 80% 70%

Popular Name: N-cinnamylideneamino-2-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-acetamide N-cinnamylideneamino-2-(1,3-dime…

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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)	1.36	8.65	-30.16	1	9	0	103	366.381	5	↓ MOL2 SDF SMILES Flexibase

5198934

Analogs

33039589

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-2-hydroxy-phenyl)methyleneamino]-2-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-acetamide N-[(5-chloro-2-hydroxy-phenyl)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)	1.73	5.51	-29.14	2	10	0	124	390.787	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	6.28	-64.69	1	10	-1	126	389.779	4	↓ MOL2 SDF SMILES Flexibase

5198936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-N-(1H-indol-3-ylmethyleneamino)acetamide 2-(1,3-dimethyl-2,6-dioxo-purin-…

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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)	1.29	-1.53	-35.02	2	10	0	119	379.38	4	↓ MOL2 SDF SMILES Flexibase

5198939

Analogs

30956025
33039585
267870

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-N-(p-tolylmethyleneamino)acetamide 2-(1,3-dimethyl-2,6-dioxo-purin-…

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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)	1.58	-0.24	-29.29	1	9	0	103	354.37	4	↓ MOL2 SDF SMILES Flexibase

5198945

Analogs

30956020
33039594

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-N-[(3-methoxyphenyl)methyleneamino]acetamide 2-(1,3-dimethyl-2,6-dioxo-purin-…

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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)	1.17	-0.52	-29.45	1	10	0	112	370.369	5	↓ MOL2 SDF SMILES Flexibase

5198949

Analogs

30956037

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyleneamino]-2-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-acetamide N-[(2-chlorophenyl)methyleneamin…

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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)	1.77	-0.53	-30.62	1	9	0	103	374.788	4	↓ MOL2 SDF SMILES Flexibase

62626066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-1,3-dimethyl-9-[5-(5-phenyltetrazol-2-yl)pentyl]purine-2,6-dione 8-bromo-1,3-dimethyl-9-[5-(5-phe…

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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)	3.36	10.28	-21.82	0	10	0	105	473.335	7	↓ MOL2 SDF SMILES Flexibase

69786450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-9-[(5-chloro-2-thienyl)methyl]-1,3-dimethyl-purine-2,6-dione 8-bromo-9-[(5-chloro-2-thienyl)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)	3.49	7.85	-12.36	0	6	0	62	389.662	2	↓ MOL2 SDF SMILES Flexibase

42152854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-1,3-dimethyl-9-pentyl-purine-2,6-dione 8-bromo-1,3-dimethyl-9-pentyl-pu…

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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)	3.14	7.63	-11.89	0	6	0	62	329.198	4	↓ MOL2 SDF SMILES Flexibase

42152869

Analogs

42152870

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-1,3-dimethyl-9-[[(3S)-tetrahydrofuran-3-yl]methyl]purine-2,6-dione 8-bromo-1,3-dimethyl-9-[[(3S)-te…

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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)	1.68	5.02	-14.14	0	7	0	71	343.181	2	↓ MOL2 SDF SMILES Flexibase

42152870

Analogs

42152869

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-1,3-dimethyl-9-[[(3R)-tetrahydrofuran-3-yl]methyl]purine-2,6-dione 8-bromo-1,3-dimethyl-9-[[(3R)-te…

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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)	1.68	5.14	-14.77	0	7	0	71	343.181	2	↓ MOL2 SDF SMILES Flexibase

42152875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-9-hexyl-1,3-dimethyl-purine-2,6-dione 8-bromo-9-hexyl-1,3-dimethyl-pur…

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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)	3.64	8.41	-11.94	0	6	0	62	343.225	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 31865
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 = 31865 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=31865&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": "31865"        

    });
</script>

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