ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12002708

Analogs

12002714
12002716
12002721

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 3-[(4S)-4-methyl-1,1,3-trioxo-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)	0.89	-6.04	-23.85	1	7	0	93	352.412	4	↓ MOL2 SDF SMILES Flexibase

12002714

Analogs

12002716
12002721
12002708

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 3-[(4R)-4-methyl-1,1,3-trioxo-1,…

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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)	0.89	-6.03	-23.94	1	7	0	93	352.412	4	↓ MOL2 SDF SMILES Flexibase

12002716

Analogs

12002721
12002708
12002714

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 3-[(4S)-4-methyl-1,1,3-trioxo-1,…

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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)	0.89	-6.11	-23.4	1	7	0	93	352.412	4	↓ MOL2 SDF SMILES Flexibase

12002721

Analogs

12002708
12002714

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 3-[(4R)-4-methyl-1,1,3-trioxo-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)	0.89	-5.89	-23.6	1	7	0	93	352.412	4	↓ MOL2 SDF SMILES Flexibase

12003207

Analogs

12003212

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 4-chloro-N-[[(2S)-tetrahydrofura…

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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)	1.04	-6.37	-23.7	1	7	0	93	372.83	4	↓ MOL2 SDF SMILES Flexibase

12003212

Analogs

12003207

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 4-chloro-N-[[(2R)-tetrahydrofura…

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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)	1.04	-6.32	-23.55	1	7	0	93	372.83	4	↓ MOL2 SDF SMILES Flexibase

12003375

Analogs

12003378

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 2-chloro-N-[[(2S)-tetrahydrofura…

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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)	1.04	-6.64	-20.3	1	7	0	93	372.83	4	↓ MOL2 SDF SMILES Flexibase

12003378

Analogs

12003375

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide 2-chloro-N-[[(2R)-tetrahydrofura…

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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)	1.04	-6.55	-20.53	1	7	0	93	372.83	4	↓ MOL2 SDF SMILES Flexibase

12003564

Analogs

12003567
12005073
12005078
12005081
12005085

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ben 2-chloro-5-(4,4-dimethyl-1,1,3-t…

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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	-5.75	-17.59	1	7	0	93	400.884	4	↓ MOL2 SDF SMILES Flexibase

12003567

Analogs

12005073
12005078
12005081
12005085
12003564

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ben 2-chloro-5-(4,4-dimethyl-1,1,3-t…

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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	-5.85	-17.79	1	7	0	93	400.884	4	↓ MOL2 SDF SMILES Flexibase

12003794

Analogs

12003798
12003803
12003808
12004071
12004078

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]be 4-chloro-3-[(4S)-4-methyl-1,1,3-…

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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)	1.52	-6.01	-22.19	1	7	0	93	386.857	4	↓ MOL2 SDF SMILES Flexibase

12003798

Analogs

12003803
12003808
12004071
12004078
12003794

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]be 4-chloro-3-[(4R)-4-methyl-1,1,3-…

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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)	1.52	-6.12	-22.49	1	7	0	93	386.857	4	↓ MOL2 SDF SMILES Flexibase

12003803

Analogs

12003808
12004071
12004078
12003794
12003798

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]be 4-chloro-3-[(4S)-4-methyl-1,1,3-…

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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)	1.52	-5.96	-22.02	1	7	0	93	386.857	4	↓ MOL2 SDF SMILES Flexibase

12003808

Analogs

12004071
12004078
12003794
12003798
12003803

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]be 4-chloro-3-[(4R)-4-methyl-1,1,3-…

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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)	1.52	-5.98	-22.18	1	7	0	93	386.857	4	↓ MOL2 SDF SMILES Flexibase

12004071

Analogs

12004078
12003794
12003798
12003803

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ben 4-chloro-3-(4,4-dimethyl-1,1,3-t…

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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	-5.68	-21.72	1	7	0	93	400.884	4	↓ MOL2 SDF SMILES Flexibase

12004078

Analogs

12003794
12003798
12003803

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ben 4-chloro-3-(4,4-dimethyl-1,1,3-t…

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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	-5.62	-21.52	1	7	0	93	400.884	4	↓ MOL2 SDF SMILES Flexibase

12005073

Analogs

12005078
12005081
12005085
12003564
12003567

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]be 2-chloro-5-[(4S)-4-methyl-1,1,3-…

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)	1.52	-6.27	-18.6	1	7	0	93	386.857	4	↓ MOL2 SDF SMILES Flexibase

12005078

Analogs

12005081
12005085
12003564
12003567

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]be 2-chloro-5-[(4R)-4-methyl-1,1,3-…

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)	1.52	-6.27	-18.99	1	7	0	93	386.857	4	↓ MOL2 SDF SMILES Flexibase

12005081

Analogs

12005085
12003564
12003567

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]be 2-chloro-5-[(4S)-4-methyl-1,1,3-…

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)	1.52	-6.24	-18.59	1	7	0	93	386.857	4	↓ MOL2 SDF SMILES Flexibase

12005085

Analogs

12003564
12003567

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]be 2-chloro-5-[(4R)-4-methyl-1,1,3-…

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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)	1.52	-6.31	-18.49	1	7	0	93	386.857	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 71216
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 = 71216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71216&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": "71216"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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