ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19989021

Analogs

31948653
31948654

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-(2,5,6-trimethyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)acetamide N-cyclohexyl-2-(2,5,6-trimethyl-…

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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)	2.51	7.97	-21.75	1	5	0	64	333.457	3	↓ MOL2 SDF SMILES Flexibase

19990118

Analogs

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Popular Name: N-cyclohexyl-N-methyl-2-(2,5,6-trimethyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)acetamide N-cyclohexyl-N-methyl-2-(2,5,6-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)	2.75	9.84	-20.43	0	5	0	55	347.484	3	↓ MOL2 SDF SMILES Flexibase

13417417

Analogs

39697391
39697393
39697395
39697397
39697402

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(cyclohexylamino)-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(cyclohexylamino)-2-oxo-eth…

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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)	2.01	6.94	-69.57	1	7	-1	104	348.404	4	↓ MOL2 SDF SMILES Flexibase

13417457

Analogs

39697391
39697393
39697395
39697397
39697402

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(cyclohexyl-methyl-amino)-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(cyclohexyl-methyl-amino)-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)	2.26	8.8	-67.29	0	7	-1	95	362.431	4	↓ MOL2 SDF SMILES Flexibase

13417674

Analogs

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Popular Name: 5-methyl-3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxo-ethyl]-4-oxo-thieno[5,4-d]pyrimidine-6-carbo 5-methyl-3-[2-[[(1S,2R)-2-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)	2.25	8.17	-65.88	1	7	-1	104	362.431	4	↓ MOL2 SDF SMILES Flexibase

13417676

Analogs

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Popular Name: 5-methyl-3-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-ethyl]-4-oxo-thieno[5,4-d]pyrimidine-6-carbo 5-methyl-3-[2-[[(1S,2S)-2-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)	2.25	7.78	-66.52	1	7	-1	104	362.431	4	↓ MOL2 SDF SMILES Flexibase

13417678

Analogs

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Popular Name: 5-methyl-3-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxo-ethyl]-4-oxo-thieno[5,4-d]pyrimidine-6-carbo 5-methyl-3-[2-[[(1R,2R)-2-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)	2.25	7.77	-66.41	1	7	-1	104	362.431	4	↓ MOL2 SDF SMILES Flexibase

13417679

Analogs

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Popular Name: 5-methyl-3-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxo-ethyl]-4-oxo-thieno[5,4-d]pyrimidine-6-carbo 5-methyl-3-[2-[[(1R,2S)-2-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)	2.25	8.16	-65.39	1	7	-1	104	362.431	4	↓ MOL2 SDF SMILES Flexibase

13418003

Analogs

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Popular Name: 3-[(1S)-2-(cyclohexylamino)-1-methyl-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxyli 3-[(1S)-2-(cyclohexylamino)-1-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)	2.38	7.79	-57.38	1	7	-1	104	362.431	4	↓ MOL2 SDF SMILES Flexibase

13418004

Analogs

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Popular Name: 3-[(1R)-2-(cyclohexylamino)-1-methyl-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxyli 3-[(1R)-2-(cyclohexylamino)-1-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)	2.38	7.79	-57.85	1	7	-1	104	362.431	4	↓ MOL2 SDF SMILES Flexibase

13418060

Analogs

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Popular Name: 3-[2-[(1-cyanocyclohexyl)amino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-[(1-cyanocyclohexyl)amino]-…

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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	6.63	-71.44	1	8	-1	128	373.414	4	↓ MOL2 SDF SMILES Flexibase

13418061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-2-[(1-cyanocyclohexyl)amino]-1-methyl-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6- 3-[(1S)-2-[(1-cyanocyclohexyl)am…

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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)	2.23	6.52	-63.18	1	8	-1	128	387.441	4	↓ MOL2 SDF SMILES Flexibase

13418063

Analogs

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Popular Name: 3-[(1R)-2-[(1-cyanocyclohexyl)amino]-1-methyl-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6- 3-[(1R)-2-[(1-cyanocyclohexyl)am…

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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)	2.23	6.52	-63.26	1	8	-1	128	387.441	4	↓ MOL2 SDF SMILES Flexibase

13418207

Analogs

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Popular Name: 3-[2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carbox 3-[2-[(1-cyanocyclohexyl)-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)	2.11	8.31	-78.86	0	8	-1	119	387.441	4	↓ MOL2 SDF SMILES Flexibase

13418312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxo-ethyl]-4-oxo-thieno[5,4-d]pyrimidine-6-carbox 5-methyl-3-[2-[methyl-(4-methylc…

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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)	2.03	9.28	-66.36	0	7	-1	95	376.458	4	↓ MOL2 SDF SMILES Flexibase

13418354

Analogs

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Popular Name: 3-[2-(cyclohexyl-isopropyl-amino)-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(cyclohexyl-isopropyl-amino…

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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)	2.93	11.14	-64.22	0	7	-1	95	390.485	5	↓ MOL2 SDF SMILES Flexibase

13418374

Analogs

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Popular Name: 3-[2-[[4-(1,1-dimethylpropyl)cyclohexyl]amino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6 3-[2-[[4-(1,1-dimethylpropyl)cyc…

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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)	3.44	9.38	-66.69	1	7	-1	104	418.539	6	↓ MOL2 SDF SMILES Flexibase

13418430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-2-[(1-cyanocyclohexyl)-methyl-amino]-1-methyl-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrim 3-[(1S)-2-[(1-cyanocyclohexyl)-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)	2.48	7.92	-69.81	0	8	-1	119	401.468	4	↓ MOL2 SDF SMILES Flexibase

13418431

Analogs

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Popular Name: 3-[(1R)-2-[(1-cyanocyclohexyl)-methyl-amino]-1-methyl-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrim 3-[(1R)-2-[(1-cyanocyclohexyl)-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)	2.48	7.93	-69.82	0	8	-1	119	401.468	4	↓ MOL2 SDF SMILES Flexibase

57954330

Analogs

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Popular Name: 2-(6-ethyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide 2-(6-ethyl-4-oxo-thieno[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)	2.63	10.56	-19.8	0	5	0	55	347.484	4	↓ MOL2 SDF SMILES Flexibase

14016169

Analogs

8314826

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(1,1-dimethylpropyl)cyclohexyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide N-[4-(1,1-dimethylpropyl)cyclohe…

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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)	3.26	9.08	-19.79	1	5	0	64	361.511	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28148
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 = 28148 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28148&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": "28148"        

    });
</script>

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Structural Results Found: (before additional filtering)

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