ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

2787678

Analogs

2788293
2788295

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5R)-2-[(2-ethylpyrazol-3-yl)…

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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)	4.70	11.89	-13.3	0	7	0	79	422.51	6	↓ MOL2 SDF SMILES Flexibase

2787680

Analogs

2788293
2788295

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5S)-2-[(2-ethylpyrazol-3-yl)…

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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)	4.70	11.9	-13.28	0	7	0	79	422.51	6	↓ MOL2 SDF SMILES Flexibase

2787827

Analogs

2787829
2788501
2788503

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-[4-(difluoromethoxy)phenyl]-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo (2E,5R)-5-[4-(difluoromethoxy)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)	5.31	11.07	-15.17	0	8	0	88	488.516	8	↓ MOL2 SDF SMILES Flexibase

2787829

Analogs

2788260
2788262
2787827

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo (2E,5S)-5-[4-(difluoromethoxy)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)	5.31	11.17	-15.74	0	8	0	88	488.516	8	↓ MOL2 SDF SMILES Flexibase

2788066

Analogs

2788068
2788260
2788262
2788501
2788503

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-5-(4-methoxyphenyl)-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5R)-2-[(2-ethylpyrazol-3-yl)…

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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)	4.76	10.8	-14.04	0	8	0	88	452.536	7	↓ MOL2 SDF SMILES Flexibase

2788068

Analogs

2788260
2788262
2788501
2788503
2788066

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-5-(4-methoxyphenyl)-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5S)-2-[(2-ethylpyrazol-3-yl)…

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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)	4.76	10.9	-14.05	0	8	0	88	452.536	7	↓ MOL2 SDF SMILES Flexibase

2788135

Analogs

2788137
2788260
2788262
2788501
2788503

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(4-dimethylaminophenyl)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2 (2E,5R)-5-(4-dimethylaminophenyl…

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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)	4.80	12.31	-14.1	0	8	0	82	465.579	7	↓ MOL2 SDF SMILES Flexibase

2788137

Analogs

2788260
2788262
2788501
2788503
2788135

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-dimethylaminophenyl)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2 (2E,5S)-5-(4-dimethylaminophenyl…

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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)	4.80	12.45	-14.4	0	8	0	82	465.579	7	↓ MOL2 SDF SMILES Flexibase

2788241

Analogs

2788293
2788295

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(4-bromophenyl)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyrim (2E,5R)-5-(4-bromophenyl)-2-[(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)	5.51	12.11	-12.11	0	7	0	79	501.406	6	↓ MOL2 SDF SMILES Flexibase

2788243

Analogs

2788293
2788295

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-bromophenyl)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyrim (2E,5S)-5-(4-bromophenyl)-2-[(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)	5.51	12.21	-12.18	0	7	0	79	501.406	6	↓ MOL2 SDF SMILES Flexibase

2788260

Analogs

2788293
2788295
13959738
13959739
2788068

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(4-chlorophenyl)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyri (2E,5R)-5-(4-chlorophenyl)-2-[(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)	5.38	12.01	-12.19	0	7	0	79	456.955	6	↓ MOL2 SDF SMILES Flexibase

2788262

Analogs

2788293
2788295
13959738
13959739
2788068

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-chlorophenyl)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyri (2E,5S)-5-(4-chlorophenyl)-2-[(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)	5.38	12.11	-12.22	0	7	0	79	456.955	6	↓ MOL2 SDF SMILES Flexibase

2788293

Analogs

2788295
2788501
2788503
2787678
2787680

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-p-cumenyl-5H-thiazolo[3,2-a]pyrimidine- (2E,5R)-2-[(2-ethylpyrazol-3-yl)…

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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)	6.21	13.43	-12.65	0	7	0	79	464.591	7	↓ MOL2 SDF SMILES Flexibase

2788295

Analogs

2788501
2788503
2787678
2787680

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-p-cumenyl-5H-thiazolo[3,2-a]pyrimidine- (2E,5S)-2-[(2-ethylpyrazol-3-yl)…

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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)	6.21	13.54	-12.9	0	7	0	79	464.591	7	↓ MOL2 SDF SMILES Flexibase

2788450

Analogs

13959738
13959739

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-[4-(diethylamino)phenyl]-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3, (2E,5R)-5-[4-(diethylamino)pheny…

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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)	5.18	12.85	-13.59	0	8	0	82	479.606	8	↓ MOL2 SDF SMILES Flexibase

2788452

Analogs

13959738
13959739

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-[4-(diethylamino)phenyl]-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3, (2E,5S)-5-[4-(diethylamino)pheny…

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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)	5.18	12.98	-14.14	0	8	0	82	479.606	8	↓ MOL2 SDF SMILES Flexibase

2788501

Analogs

13959738
13959739
2788295
2788293

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5R)-2-[(2-ethylpyrazol-3-yl)…

Find On: PubMed — Wikipedia — Google

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)	4.32	1.8	-13.52	0	7	0	78	408.483	5	↓ MOL2 SDF SMILES Flexibase

2788503

Analogs

13959738
13959739
2788295
2788293

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(2-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5S)-2-[(2-ethylpyrazol-3-yl)…

Find On: PubMed — Wikipedia — Google

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)	4.32	1.98	-13.59	0	7	0	78	408.483	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 235938
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 = 235938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=235938&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": "235938"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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