ZINC 12

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ZINC Item

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13678853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetamide N-benzyl-2-[4-(2,4-dioxo-1,3-dip…

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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)	4.72	12.27	-20.08	2	8	0	98	474.561	10	↓ MOL2 SDF SMILES Flexibase

13678855

Analogs

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Popular Name: (2S)-N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy (2S)-N-[(4-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)	5.76	13.4	-18.15	2	8	0	98	523.033	10	↓ MOL2 SDF SMILES Flexibase

13678857

Analogs

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Popular Name: (2R)-N-[(4-chlorophenyl)methyl]-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy (2R)-N-[(4-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)	5.76	13.37	-20	2	8	0	98	523.033	10	↓ MOL2 SDF SMILES Flexibase

13678860

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acet N-[(4-chlorophenyl)methyl]-2-[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)	3.64	9.36	-20.93	2	8	0	98	452.898	6	↓ MOL2 SDF SMILES Flexibase

13678862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-[(4-fluorophenyl)methyl]acet 2-[4-(1,3-dimethyl-2,4-dioxo-5H-…

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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)	3.12	8.91	-21.49	2	8	0	98	436.443	6	↓ MOL2 SDF SMILES Flexibase

13678864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy N-[(4-chlorophenyl)methyl]-2-[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)	4.52	11.1	-20.6	2	8	0	98	480.952	8	↓ MOL2 SDF SMILES Flexibase

13678866

Analogs

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Popular Name: 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-[(1R)-1-phenylethyl]acetamid 2-[4-(1,3-dimethyl-2,4-dioxo-5H-…

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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)	3.52	9.7	-21.24	2	8	0	98	432.48	6	↓ MOL2 SDF SMILES Flexibase

13678868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-[(1S)-1-phenylethyl]acetamid 2-[4-(1,3-dimethyl-2,4-dioxo-5H-…

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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)	3.52	9.68	-21.41	2	8	0	98	432.48	6	↓ MOL2 SDF SMILES Flexibase

13678869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-ethyl-acetamide N-benzyl-2-[4-(1,3-dimethyl-2,4-…

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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)	3.58	11.87	-22.15	1	8	0	89	446.507	7	↓ MOL2 SDF SMILES Flexibase

13678871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetamide N-benzyl-2-[4-(1,3-dimethyl-2,4-…

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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)	2.96	8.84	-20.56	2	8	0	98	418.453	6	↓ MOL2 SDF SMILES Flexibase

13678873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-[(3-methoxyphenyl)methyl]ace 2-[4-(1,3-dimethyl-2,4-dioxo-5H-…

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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)	2.99	8.14	-21.99	2	9	0	107	448.479	7	↓ MOL2 SDF SMILES Flexibase

13678875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-methyl-acetamide N-benzyl-2-[4-(1,3-dimethyl-2,4-…

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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)	3.20	10.96	-22.86	1	8	0	89	432.48	6	↓ MOL2 SDF SMILES Flexibase

13678877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetamide N-benzyl-2-[4-(7-chloro-2,4-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)	5.32	12.53	-15.73	2	8	0	98	509.006	10	↓ MOL2 SDF SMILES Flexibase

13678878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)-3-methoxy-p N-[(4-chlorophenyl)methyl]-2-[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)	3.62	8.9	-21.26	2	9	0	107	482.924	7	↓ MOL2 SDF SMILES Flexibase

13678881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-[(4-fluorophenyl)me 2-[4-(7-chloro-2,4-dioxo-1,3-dip…

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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)	5.49	12.6	-16.61	2	8	0	98	526.996	10	↓ MOL2 SDF SMILES Flexibase

13678883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)-2-methoxy-p N-[(4-chlorophenyl)methyl]-2-[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)	3.23	9.13	-23.84	2	9	0	107	482.924	7	↓ MOL2 SDF SMILES Flexibase

13678884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-[(1R)-2-hydroxy-1-phenyl-eth 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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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)	4.27	9.94	-20.33	3	9	0	118	504.587	11	↓ MOL2 SDF SMILES Flexibase

13678886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-[(1S)-2-hydroxy-1-phenyl-eth 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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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)	4.27	9.93	-20.39	3	9	0	118	504.587	11	↓ MOL2 SDF SMILES Flexibase

13678888

Analogs

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Popular Name: N-[(1R)-2-chloro-1-phenyl-ethyl]-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenox N-[(1R)-2-chloro-1-phenyl-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)	5.51	13.52	-21.41	2	8	0	98	523.033	11	↓ MOL2 SDF SMILES Flexibase

13678890

Analogs

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Popular Name: N-[(1S)-2-chloro-1-phenyl-ethyl]-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenox N-[(1S)-2-chloro-1-phenyl-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)	5.51	13.52	-21.37	2	8	0	98	523.033	11	↓ MOL2 SDF SMILES Flexibase

13678892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetyl]amino]-2-phenyl (2R)-2-[[2-[4-(2,4-dioxo-1,3-dip…

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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)	4.15	12.33	-66.86	2	10	-1	138	517.562	11	↓ MOL2 SDF SMILES Flexibase

13678894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acetyl]amino]-2-phenyl (2S)-2-[[2-[4-(2,4-dioxo-1,3-dip…

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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)	4.15	12.33	-66.93	2	10	-1	138	517.562	11	↓ MOL2 SDF SMILES Flexibase

13678896

Analogs

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Popular Name: N-benzyl-N-methyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[4,5-d]pyrimidin-6-yl)phenoxy]acetamid N-benzyl-N-methyl-2-[4-(3-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)	4.08	12.66	-22.71	1	8	0	89	460.534	8	↓ MOL2 SDF SMILES Flexibase

13678898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[4,5-d]pyrimidin-6-yl)phenoxy]acetamide N-benzyl-2-[4-(3-methyl-2,4-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)	3.84	10.54	-20.35	2	8	0	98	446.507	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224130
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 = 224130 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224130&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": "224130"        

    });
</script>

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