ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2786860

Analogs

2786862
2787271
2787273
2787281
2787283

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-5-(4-methoxyphenyl)-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5R)-2-[(1-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	12.06	-15.37	0	8	0	88	452.536	7	↓ MOL2 SDF SMILES Flexibase

2786862

Analogs

2787271
2787273
2787660
2787662
2786860

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-5-(4-methoxyphenyl)-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5S)-2-[(1-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	11.94	-15.16	0	8	0	88	452.536	7	↓ MOL2 SDF SMILES Flexibase

2786866

Analogs

2786868

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a (2E,5R)-5-(3,4-dimethoxyphenyl)-…

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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)	4.35	11.83	-18.03	0	9	0	97	482.562	8	↓ MOL2 SDF SMILES Flexibase

2786868

Analogs

2786866

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a (2E,5S)-5-(3,4-dimethoxyphenyl)-…

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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)	4.35	11.83	-17.9	0	9	0	97	482.562	8	↓ MOL2 SDF SMILES Flexibase

2786906

Analogs

2786908
2787281
2787283
2787438
2787440

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-[4-(diethylamino)phenyl]-2-[(1-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	14.14	-15.72	0	8	0	82	479.606	8	↓ MOL2 SDF SMILES Flexibase

2786908

Analogs

2787281
2787283
2787438
2787440
2786906

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-[4-(diethylamino)phenyl]-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3, (2E,5S)-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	14.09	-15.56	0	8	0	82	479.606	8	↓ MOL2 SDF SMILES Flexibase

2787106

Analogs

2787108
2787281
2787283
2787438
2787440

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-p-cumenyl-5H-thiazolo[3,2-a]pyrimidine- (2E,5R)-2-[(1-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	14.6	-14.48	0	7	0	79	464.591	7	↓ MOL2 SDF SMILES Flexibase

2787108

Analogs

2787281
2787283
2787438
2787440
2787583

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-p-cumenyl-5H-thiazolo[3,2-a]pyrimidine- (2E,5S)-2-[(1-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	14.58	-14.57	0	7	0	79	464.591	7	↓ MOL2 SDF SMILES Flexibase

2787271

Analogs

2787273
2787281
2787283
2787438
2787440

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethylpyrazol-3-yl)methylene]-5-(4-hydroxyphenyl)-3-keto-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5R)-2-[(1-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)	4.22	9.91	-15.82	1	8	0	99	438.509	6	↓ MOL2 SDF SMILES Flexibase

2787273

Analogs

2787281
2787283
2787438
2787440
2787660

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethylpyrazol-3-yl)methylene]-5-(4-hydroxyphenyl)-3-keto-7-methyl-5H-thiazolo[3,2-a]pyr (2E,5S)-2-[(1-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)	4.22	9.79	-15.52	1	8	0	99	438.509	6	↓ MOL2 SDF SMILES Flexibase

2787281

Analogs

2787583
2787585
2787108
2787106

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5R)-2-[(1-ethylpyrazol-3-yl)…

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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)	4.32	2.12	-15.07	0	7	0	78	408.483	5	↓ MOL2 SDF SMILES Flexibase

2787283

Analogs

2787583
2787585
2787108
2787106

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5S)-2-[(1-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)	4.32	2.28	-15.15	0	7	0	78	408.483	5	↓ MOL2 SDF SMILES Flexibase

2787438

Analogs

2787583
2787585
2786906
2786908

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(4-dimethylaminophenyl)-2-[(1-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	12.84	-16.15	0	8	0	82	465.579	7	↓ MOL2 SDF SMILES Flexibase

2787440

Analogs

2787583
2787585
2786906
2786908

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-dimethylaminophenyl)-2-[(1-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	12.71	-16.03	0	8	0	82	465.579	7	↓ MOL2 SDF SMILES Flexibase

2787583

Analogs

2787585
2787660
2787662
2788430
2788432

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5R)-2-[(1-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	12.67	-14.83	0	7	0	79	422.51	6	↓ MOL2 SDF SMILES Flexibase

2787585

Analogs

2787660
2787662
2788430
2788432
2787106

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5-phenyl-5H-thiazolo[3,2-a]pyrimidine-6-c (2E,5S)-2-[(1-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	12.65	-14.89	0	7	0	79	422.51	6	↓ MOL2 SDF SMILES Flexibase

2787660

Analogs

2788106
2787583
2787585

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyri (2E,5R)-5-(4-chlorophenyl)-2-[(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)	5.38	12.86	-13.35	0	7	0	79	456.955	6	↓ MOL2 SDF SMILES Flexibase

2787662

Analogs

2788106
2787583
2787585

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyri (2E,5S)-5-(4-chlorophenyl)-2-[(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)	5.38	12.75	-13.3	0	7	0	79	456.955	6	↓ MOL2 SDF SMILES Flexibase

2788104

Analogs

2788106

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-[4-(difluoromethoxy)phenyl]-2-[(1-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	12.33	-17.39	0	8	0	88	488.516	8	↓ MOL2 SDF SMILES Flexibase

2788106

Analogs

2787660
2787662

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(1-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	12.22	-17.29	0	8	0	88	488.516	8	↓ MOL2 SDF SMILES Flexibase

2788430

Analogs

2787585
2787583

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5R)-5-(4-bromophenyl)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyrim (2E,5R)-5-(4-bromophenyl)-2-[(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)	5.51	12.96	-13.33	0	7	0	79	501.406	6	↓ MOL2 SDF SMILES Flexibase

2788432

Analogs

2787585
2787583

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,5S)-5-(4-bromophenyl)-2-[(1-ethylpyrazol-3-yl)methylene]-3-keto-7-methyl-5H-thiazolo[3,2-a]pyrim (2E,5S)-5-(4-bromophenyl)-2-[(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)	5.51	12.85	-13.17	0	7	0	79	501.406	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 235704
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 = 235704 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=235704&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": "235704"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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