ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35497691

Analogs

35497694

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	4.34	13.86	-18.09	0	7	0	82	485.631	7	↓ MOL2 SDF SMILES Flexibase

35497694

Analogs

35497691

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Activity (Go SEA)

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)	4.34	13.82	-18.84	0	7	0	82	485.631	7	↓ MOL2 SDF SMILES Flexibase

20893141

Analogs

20893145

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dimethyl-2-[2-[(3R)-3-methyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-(m-tolyl)thieno[3,2-e]pyrimidin 5,6-dimethyl-2-[2-[(3R)-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)	4.74	13.34	-14.47	0	5	0	55	441.622	4	↓ MOL2 SDF SMILES Flexibase

20893145

Analogs

20893141

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dimethyl-2-[2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-3-(m-tolyl)thieno[3,2-e]pyrimidin 5,6-dimethyl-2-[2-[(3S)-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)	4.74	13.37	-14.53	0	5	0	55	441.622	4	↓ MOL2 SDF SMILES Flexibase

22670341

Analogs

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Popular Name: 1-[2-[3-(3,4-dimethylphenyl)-5-ethyl-6-methyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]piper 1-[2-[3-(3,4-dimethylphenyl)-5-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)	3.96	10.72	-24.77	2	7	0	98	498.674	6	↓ MOL2 SDF SMILES Flexibase

13407759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]piperidi (3R)-1-[2-[3-(4-chlorophenyl)-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)	3.65	12.22	-57.75	0	7	-1	95	491.014	5	↓ MOL2 SDF SMILES Flexibase

13407763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]piperidi (3S)-1-[2-[3-(4-chlorophenyl)-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)	3.65	12.22	-57.68	0	7	-1	95	491.014	5	↓ MOL2 SDF SMILES Flexibase

13407771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]piperidi (2R)-1-[2-[3-(4-chlorophenyl)-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)	2.32	13.13	-66.38	0	7	-1	95	491.014	5	↓ MOL2 SDF SMILES Flexibase

13407774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]piperidi (2S)-1-[2-[3-(4-chlorophenyl)-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)	2.32	13.19	-66.5	0	7	-1	95	491.014	5	↓ MOL2 SDF SMILES Flexibase

13409198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]piperidi (3R)-1-[2-[3-(4-fluorophenyl)-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)	3.14	11.76	-57.97	0	7	-1	95	474.559	5	↓ MOL2 SDF SMILES Flexibase

13409202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]piperidi (3S)-1-[2-[3-(4-fluorophenyl)-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)	3.14	11.76	-57.93	0	7	-1	95	474.559	5	↓ MOL2 SDF SMILES Flexibase

13409215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]piperidi (2R)-1-[2-[3-(4-fluorophenyl)-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)	1.80	12.67	-66.56	0	7	-1	95	474.559	5	↓ MOL2 SDF SMILES Flexibase

13409218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]piperidi (2S)-1-[2-[3-(4-fluorophenyl)-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)	1.80	12.72	-66.76	0	7	-1	95	474.559	5	↓ MOL2 SDF SMILES Flexibase

13417474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(4-oxo-3-phenyl-thieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic (3R)-1-[2-(4-oxo-3-phenyl-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)	2.37	10.23	-59.94	0	7	-1	95	428.515	5	↓ MOL2 SDF SMILES Flexibase

13417476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(4-oxo-3-phenyl-thieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylic (3S)-1-[2-(4-oxo-3-phenyl-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)	2.37	10.23	-59.93	0	7	-1	95	428.515	5	↓ MOL2 SDF SMILES Flexibase

13417480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-oxo-3-phenyl-thieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylic 1-[2-(4-oxo-3-phenyl-thieno[2,3-…

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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)	2.37	10.24	-56.37	0	7	-1	95	428.515	5	↓ MOL2 SDF SMILES Flexibase

13417496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-(4-oxo-3-phenyl-thieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxylic (2S)-1-[2-(4-oxo-3-phenyl-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)	1.04	11.25	-68.94	0	7	-1	95	428.515	5	↓ MOL2 SDF SMILES Flexibase

13417498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(4-oxo-3-phenyl-thieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxylic (2R)-1-[2-(4-oxo-3-phenyl-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)	1.04	11.18	-68.7	0	7	-1	95	428.515	5	↓ MOL2 SDF SMILES Flexibase

950103

Analogs

3524453

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-keto-2-(4-methylpiperidino)ethyl]thio]-5,6-dimethyl-3-phenyl-thieno[2,3-d]pyrimidin-4-one 2-[[2-keto-2-(4-methylpiperidino…

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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)	4.10	-0.18	-14.11	0	5	0	55	427.595	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17441
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 = 17441 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17441&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": "17441"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results