ZINC 12

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ZINC Item

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53651313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-chloro-4-(2-phenoxyethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-phenoxyetho…

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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)	-0.65	10.29	-52.17	1	6	1	78	440.932	6	↓ MOL2 SDF SMILES Flexibase

53651316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-chloro-4-(2-(2,4-dimethylphenoxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(2,4-dimeth…

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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)	0.18	11.67	-52.09	1	6	1	78	468.986	6	↓ MOL2 SDF SMILES Flexibase

53651318

Analogs

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Popular Name: (Z)-6-(3-chloro-4-(2-(p-tolyloxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(p-tolyloxy…

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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)	-0.20	10.93	-52.18	1	6	1	78	454.959	6	↓ MOL2 SDF SMILES Flexibase

53651321

Analogs

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Popular Name: (Z)-6-(3-chloro-4-(2-(o-tolyloxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(o-tolyloxy…

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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)	-0.25	11.01	-52.05	1	6	1	78	454.959	6	↓ MOL2 SDF SMILES Flexibase

53651325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-chloro-4-(2-(4-methoxyphenoxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(4-methoxyp…

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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)	-0.59	9.54	-53.23	1	7	1	87	470.958	7	↓ MOL2 SDF SMILES Flexibase

53651327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-chloro-4-(2-(2-methoxy-4-methylphenoxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(2-methoxy-…

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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)	-0.61	10.85	-55.04	1	7	1	87	484.985	7	↓ MOL2 SDF SMILES Flexibase

53651331

Analogs

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Popular Name: (Z)-6-(3-chloro-4-(2-(m-tolyloxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(m-tolyloxy…

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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)	-0.22	10.93	-52.42	1	6	1	78	454.959	6	↓ MOL2 SDF SMILES Flexibase

53651335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-chloro-4-(2-(3,5-dimethylphenoxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(3,5-dimeth…

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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)	0.18	11.59	-52.53	1	6	1	78	468.986	6	↓ MOL2 SDF SMILES Flexibase

53651337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-chloro-4-(2-(2-methoxyphenoxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(2-methoxyp…

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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)	-1.03	10.18	-55.12	1	7	1	87	470.958	7	↓ MOL2 SDF SMILES Flexibase

53651340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-bromo-4-(2-(m-tolyloxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-bromo-4-(2-(m-tolyloxy)…

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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)	-0.09	11.06	-52.2	1	6	1	78	499.41	6	↓ MOL2 SDF SMILES Flexibase

53651344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-bromo-4-(2-(p-tolyloxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-bromo-4-(2-(p-tolyloxy)…

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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)	-0.07	11.05	-52.03	1	6	1	78	499.41	6	↓ MOL2 SDF SMILES Flexibase

53651346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-allyl-5-methoxy-4-(2-phenoxyethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-allyl-5-methoxy-4-(2-ph…

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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)	-0.71	11.73	-53.77	1	7	1	87	476.578	9	↓ MOL2 SDF SMILES Flexibase

53651470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-chloro-4-(2-(3-methoxyphenoxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(3-methoxyp…

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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)	-0.61	9.56	-54.5	1	7	1	87	470.958	7	↓ MOL2 SDF SMILES Flexibase

53651474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-chloro-4-(2-(2,5-dimethylphenoxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(2,5-dimeth…

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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)	0.18	11.67	-52.11	1	6	1	78	468.986	6	↓ MOL2 SDF SMILES Flexibase

53651478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-chloro-4-(2-(2,6-dimethylphenoxy)ethoxy)benzylidene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-chloro-4-(2-(2,6-dimeth…

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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)	0.15	11.68	-51.41	1	6	1	78	468.986	6	↓ MOL2 SDF SMILES Flexibase

57284571

Analogs

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Popular Name: BRD-K75957144-001-01-1 BRD-K75957144-001-01-1

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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)	-1.30	10.07	-63.23	1	8	1	97	480.566	8	↓ MOL2 SDF SMILES Flexibase

62894358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-6-[[3-bromo-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylene]-5-imino-thiazolo[3,2-a]pyrimidin-7-o (6E)-6-[[3-bromo-4-[2-(4-methylp…

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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)	-0.51	10.04	-59.9	1	6	1	78	485.383	6	↓ MOL2 SDF SMILES Flexibase

55507005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3,5-dimethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylene]-5-imino-thiazolo[3,2-a]pyrimid (6Z)-6-[[3,5-dimethoxy-4-[2-(4-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)	-1.68	9.53	-62.94	1	8	1	97	466.539	8	↓ MOL2 SDF SMILES Flexibase

55507449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[4-[2-(2-allylphenoxy)ethoxy]-3,5-dimethoxy-phenyl]methylene]-5-imino-thiazolo[3,2-a]pyrimid (6Z)-6-[[4-[2-(2-allylphenoxy)et…

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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)	-1.35	10.9	-62.29	1	8	1	97	492.577	10	↓ MOL2 SDF SMILES Flexibase

55512321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-(3-bromo-4-(2-phenoxyethoxy)benzylidene)-5-imino-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-bromo-4-(2-phenoxyethox…

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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)	-0.96	9.68	-57.05	1	6	1	78	471.356	6	↓ MOL2 SDF SMILES Flexibase

55512894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[3-chloro-4-[2-(2-methoxy-4-methyl-phenoxy)ethoxy]phenyl]methylene]-5-imino-thiazolo[3,2-a]p (6Z)-6-[[3-chloro-4-[2-(2-methox…

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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)	-1.06	10.17	-60.07	1	7	1	87	470.958	7	↓ MOL2 SDF SMILES Flexibase

55514426

Analogs

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Popular Name: (6E)-6-[[3-bromo-4-(2-phenoxyethoxy)phenyl]methylene]-5-imino-3-methyl-thiazolo[3,2-a]pyrimidin-7-on (6E)-6-[[3-bromo-4-(2-phenoxyeth…

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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)	-0.52	9.96	-45.34	1	6	1	78	485.383	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105555
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 = 105555 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105555&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": "105555"        

    });
</script>

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Structural Results Found: (before additional filtering)

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