ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53596725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(3,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(3,5-dichlorophenyl)-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)	-0.66	11.7	-45.46	1	5	1	65	432.356	2	↓ MOL2 SDF SMILES Flexibase

53651297

Analogs

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Popular Name: (Z)-6-((2,5-dimethyl-1-(o-tolyl)-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((2,5-dimethyl-1-(o-tolyl)…

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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)	-1.75	11.61	-45.86	1	5	1	65	377.493	2	↓ MOL2 SDF SMILES Flexibase

53651300

Analogs

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Popular Name: (Z)-6-((1-(2,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(2,5-dichlorophenyl)-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)	-0.66	11.96	-45.85	1	5	1	65	432.356	2	↓ MOL2 SDF SMILES Flexibase

53651303

Analogs

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Popular Name: (Z)-5-imino-6-((1-(4-isopropylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-5-imino-6-((1-(4-isopropylph…

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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)	-0.85	12.61	-45.68	1	5	1	65	405.547	3	↓ MOL2 SDF SMILES Flexibase

53651304

Analogs

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Popular Name: (Z)-6-((1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(5-chloro-2,4-dimethox…

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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)	-1.29	9.97	-48.03	1	7	1	83	457.963	4	↓ MOL2 SDF SMILES Flexibase

53651307

Analogs

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Popular Name: (Z)-6-((1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(3,5-dimethylphenyl)-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)	-1.11	12.09	-46.22	1	5	1	65	391.52	2	↓ MOL2 SDF SMILES Flexibase

53651423

Analogs

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Popular Name: (Z)-6-((1-(4-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(4-ethylphenyl)-2,5-di…

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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)	-1.45	12.19	-45.9	1	5	1	65	391.52	3	↓ MOL2 SDF SMILES Flexibase

53651426

Analogs

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Popular Name: (Z)-6-((2,5-dimethyl-1-(p-tolyl)-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((2,5-dimethyl-1-(p-tolyl)…

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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)	-1.91	11.42	-46.11	1	5	1	65	377.493	2	↓ MOL2 SDF SMILES Flexibase

53651429

Analogs

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Popular Name: (Z)-6-((1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(4-chlorophenyl)-2,5-d…

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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)	-1.69	11.2	-46	1	5	1	65	397.911	2	↓ MOL2 SDF SMILES Flexibase

53651433

Analogs

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Popular Name: (Z)-6-((1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(2,4-dimethylphenyl)-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)	-1.33	12.28	-45.71	1	5	1	65	391.52	2	↓ MOL2 SDF SMILES Flexibase

53651435

Analogs

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Popular Name: (Z)-6-((1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(4-ethoxyphenyl)-2,5-d…

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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)	-1.93	10.94	-46.23	1	6	1	74	407.519	4	↓ MOL2 SDF SMILES Flexibase

53651438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(4-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(4-chloro-2-methylphen…

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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)	-1.10	12.12	-45.53	1	5	1	65	411.938	2	↓ MOL2 SDF SMILES Flexibase

53651442

Analogs

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Popular Name: (Z)-6-((1-(3-chloro-4-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(3-chloro-4-methylphen…

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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)	-1.10	11.85	-45.49	1	5	1	65	411.938	2	↓ MOL2 SDF SMILES Flexibase

53651443

Analogs

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Popular Name: (Z)-5-imino-6-((1-(2-methoxy-5-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-5-imino-6-((1-(2-methoxy-5-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)	-1.51	10.8	-46.55	1	6	1	74	407.519	3	↓ MOL2 SDF SMILES Flexibase

53651446

Analogs

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Popular Name: (Z)-6-((1-(5-chloro-2-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(5-chloro-2-methoxyphe…

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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)	-1.28	10.63	-46.96	1	6	1	74	427.937	3	↓ MOL2 SDF SMILES Flexibase

53651449

Analogs

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Popular Name: (Z)-6-((1-(5-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(5-chloro-2-methylphen…

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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)	-0.88	12.13	-46.53	1	5	1	65	411.938	2	↓ MOL2 SDF SMILES Flexibase

53651452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(3-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(3-chloro-2-methylphen…

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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)	-1.12	12.03	-46.02	1	5	1	65	411.938	2	↓ MOL2 SDF SMILES Flexibase

53651457

Analogs

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Popular Name: (Z)-6-((1-(4-(sec-butyl)phenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(4-(sec-butyl)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)	-0.51	13.31	-45.73	1	5	1	65	419.574	4	↓ MOL2 SDF SMILES Flexibase

53651460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((1-(4-(sec-butyl)phenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-((1-(4-(sec-butyl)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)	-0.51	13.33	-45.69	1	5	1	65	419.574	4	↓ MOL2 SDF SMILES Flexibase

57281703

Analogs

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Popular Name: (Z)-5-imino-6-((1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-methyl-5H-thiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-5-imino-6-((1-(3-methoxyphen…

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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)	-2.20	9.98	-46.55	1	6	1	74	393.492	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 91832
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 = 91832 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=91832&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": "91832"        

    });
</script>

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Structural Results Found: (before additional filtering)

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