ZINC 12

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ZINC Item

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6878704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[9-(4-chlorophenyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl]sulfanyl]-N-[4-(dime 2-[[9-(4-chlorophenyl)-7-thia-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)	4.54	-5.54	-17.89	1	7	0	92	519.073	7	↓ MOL2 SDF SMILES Flexibase

11976648

Analogs

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Popular Name: N-(5-chloro-2,4-dimethoxy-phenyl)-2-[(9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2 N-(5-chloro-2,4-dimethoxy-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)	5.19	-1.34	-13.03	1	6	0	73	471.991	7	↓ MOL2 SDF SMILES Flexibase

11976658

Analogs

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Popular Name: N-(4-methylsulfonylphenyl)-2-[(9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)sul N-(4-methylsulfonylphenyl)-2-[(9…

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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)	3.42	-5.05	-19.63	1	6	0	89	455.586	6	↓ MOL2 SDF SMILES Flexibase

11976666

Analogs

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Popular Name: N-[4-(difluoromethylsulfonyl)phenyl]-2-[(7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen N-[4-(difluoromethylsulfonyl)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)	3.97	-3.97	-16.78	1	6	0	89	491.566	7	↓ MOL2 SDF SMILES Flexibase

11976718

Analogs

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Popular Name: N-methyl-N-(4-nitrophenyl)-2-[(9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)sul N-methyl-N-(4-nitrophenyl)-2-[(9…

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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)	4.75	0.71	-14.07	0	7	0	92	436.518	6	↓ MOL2 SDF SMILES Flexibase

20895111

Analogs

20895115

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-phenylthieno[3,2-e]pyrimidin-4-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide (2R)-2-(5-phenylthieno[3,2-e]pyr…

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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)	3.60	6.27	-22.76	3	7	0	115	470.601	6	↓ MOL2 SDF SMILES Flexibase

20895115

Analogs

20895111

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-phenylthieno[3,2-e]pyrimidin-4-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide (2S)-2-(5-phenylthieno[3,2-e]pyr…

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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)	3.60	6.27	-21.32	3	7	0	115	470.601	6	↓ MOL2 SDF SMILES Flexibase

13416557

Analogs

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Popular Name: 2-[[2-(5-phenylthieno[3,2-e]pyrimidin-4-yl)sulfanylacetyl]amino]terephthalic 2-[[2-(5-phenylthieno[3,2-e]pyri…

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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)	4.47	10.06	-106.26	1	8	-2	135	463.496	7	↓ MOL2 SDF SMILES Flexibase

13416582

Analogs

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Popular Name: (E)-3-[4-[[2-(5-phenylthieno[3,2-e]pyrimidin-4-yl)sulfanylacetyl]amino]phenyl]prop-2-enoic (E)-3-[4-[[2-(5-phenylthieno[3,2…

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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)	4.52	11.32	-59.69	1	6	-1	95	446.533	7	↓ MOL2 SDF SMILES Flexibase

947663

Analogs

1942417
1942441

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K71179477-001-01-3 BRD-K71179477-001-01-3

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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)	4.77	11.18	-11.17	1	4	0	55	391.521	5	↓ MOL2 SDF SMILES Flexibase

1783377

Analogs

2394583

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methyl-phenyl)-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)thio]acetamide N-(4-chloro-2-methyl-phenyl)-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)	5.60	-0.99	-10.49	1	4	0	54	425.966	5	↓ MOL2 SDF SMILES Flexibase

1783378

Analogs

2393681
7609808

Draw Identity 99% 90% 80% 70%

Popular Name: N-mesityl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)thio]acetamide N-mesityl-2-[(5-phenylthieno[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)	4.81	-0.06	-10.73	1	4	0	54	419.575	5	↓ MOL2 SDF SMILES Flexibase

1783380

Analogs

1942550

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K06675806-001-01-2 BRD-K06675806-001-01-2

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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)	5.80	-1.52	-9.43	1	4	0	54	446.384	5	↓ MOL2 SDF SMILES Flexibase

16864725

Analogs

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Popular Name: (2R)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanam (2R)-2-[5-(4-fluorophenyl)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)	5.92	12.76	-10.58	1	4	0	55	477.508	6	↓ MOL2 SDF SMILES Flexibase

16864726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanam (2S)-2-[5-(4-fluorophenyl)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)	5.92	12.76	-10.18	1	4	0	55	477.508	6	↓ MOL2 SDF SMILES Flexibase

16864729

Analogs

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Popular Name: (2R)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methyl-phenyl)propanam (2R)-2-[5-(4-fluorophenyl)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)	5.51	11.59	-11.99	1	5	0	64	453.564	6	↓ MOL2 SDF SMILES Flexibase

16864730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-N-(2-methoxy-5-methyl-phenyl)propanam (2S)-2-[5-(4-fluorophenyl)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)	5.51	11.58	-11.72	1	5	0	64	453.564	6	↓ MOL2 SDF SMILES Flexibase

16864733

Analogs

21672064
21672067
23561455
23561459

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Popular Name: (2R)-N-(2,6-difluorophenyl)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-propanamide (2R)-N-(2,6-difluorophenyl)-2-[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)	5.30	11.68	-13.53	1	4	0	55	445.491	5	↓ MOL2 SDF SMILES Flexibase

16864734

Analogs

21672064
21672067
23561455
23561459

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,6-difluorophenyl)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-propanamide (2S)-N-(2,6-difluorophenyl)-2-[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)	5.30	11.69	-13.86	1	4	0	55	445.491	5	↓ MOL2 SDF SMILES Flexibase

16864735

Analogs

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Popular Name: (2R)-N-(3,4-dimethoxyphenyl)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-propanamide (2R)-N-(3,4-dimethoxyphenyl)-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)	4.72	10.7	-14.75	1	6	0	73	469.563	7	↓ MOL2 SDF SMILES Flexibase

16864736

Analogs

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Popular Name: (2S)-N-(3,4-dimethoxyphenyl)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-propanamide (2S)-N-(3,4-dimethoxyphenyl)-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)	4.72	10.7	-14.49	1	6	0	73	469.563	7	↓ MOL2 SDF SMILES Flexibase

16864737

Analogs

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Popular Name: (2R)-N-(2-ethoxyphenyl)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-propanamide (2R)-N-(2-ethoxyphenyl)-2-[5-(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)	5.46	11.85	-11.26	1	5	0	64	453.564	7	↓ MOL2 SDF SMILES Flexibase

16864738

Analogs

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Popular Name: (2S)-N-(2-ethoxyphenyl)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-propanamide (2S)-N-(2-ethoxyphenyl)-2-[5-(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)	5.46	11.85	-11.24	1	5	0	64	453.564	7	↓ MOL2 SDF SMILES Flexibase

16864741

Analogs

21332845
21332848

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Popular Name: (2R)-N-(2,6-dimethylphenyl)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-propanamide (2R)-N-(2,6-dimethylphenyl)-2-[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)	4.94	13.09	-11.49	1	4	0	55	437.565	5	↓ MOL2 SDF SMILES Flexibase

16864742

Analogs

21332845
21332848

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,6-dimethylphenyl)-2-[5-(4-fluorophenyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-propanamide (2S)-N-(2,6-dimethylphenyl)-2-[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)	4.94	13.22	-11.5	1	4	0	55	437.565	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4701
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 = 4701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4701&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": "4701"        

    });
</script>

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