ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

12017929

Analogs

39846909
39846910
39884182
39884183

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-3-(2-furyl)propanamide N-[5-[(3-chlorophenyl)methyl]thi…

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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)	4.36	9.79	-15.22	1	4	0	55	346.839	6	↓ MOL2 SDF SMILES Flexibase

36639872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-2-furyl)-N-[5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]propanamide 3-(5-methyl-2-furyl)-N-[5-[(4-su…

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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)	2.62	5.07	-22.19	3	7	0	115	405.501	7	↓ MOL2 SDF SMILES Flexibase

36639873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-2-furyl)-N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]thiazol-2-yl]propanamide 3-(5-methyl-2-furyl)-N-[4-methyl…

Find On: PubMed — Wikipedia — Google

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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)	2.84	5.57	-22.45	3	7	0	115	419.528	7	↓ MOL2 SDF SMILES Flexibase

36639874

Analogs

91254
818325

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-benzyl-4-methyl-thiazol-2-yl)-3-(5-methyl-2-furyl)propanamide N-(5-benzyl-4-methyl-thiazol-2-y…

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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)	4.15	10.6	-14.69	1	4	0	55	340.448	6	↓ MOL2 SDF SMILES Flexibase

36639875

Analogs

2859406
4173293

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-2-furyl)-N-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]propanamide 3-(5-methyl-2-furyl)-N-[4-methyl…

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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)	5.02	11.62	-15.78	1	4	0	55	408.445	7	↓ MOL2 SDF SMILES Flexibase

36639876

Analogs

5016832

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-2-furyl)-N-[4-methyl-5-[(3-nitrophenyl)methyl]thiazol-2-yl]propanamide 3-(5-methyl-2-furyl)-N-[4-methyl…

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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)	4.08	11.32	-19.58	1	7	0	101	385.445	7	↓ MOL2 SDF SMILES Flexibase

36639877

Analogs

5016832
91254

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methyl-2-furyl)-N-[4-methyl-5-[(4-nitrophenyl)methyl]thiazol-2-yl]propanamide 3-(5-methyl-2-furyl)-N-[4-methyl…

Find On: PubMed — Wikipedia — Google

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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)	4.10	11.32	-20.14	1	7	0	101	385.445	7	↓ MOL2 SDF SMILES Flexibase

36639878

Analogs

818831
200235

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-fluorophenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(4-fluorophenyl)methyl]-4-…

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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)	4.31	10.66	-16.02	1	4	0	55	358.438	6	↓ MOL2 SDF SMILES Flexibase

36639879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-methoxyphenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(4-methoxyphenyl)methyl]-4…

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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)	4.20	9.89	-16.55	1	5	0	64	370.474	7	↓ MOL2 SDF SMILES Flexibase

36639880

Analogs

2431620
800971

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(4-chlorophenyl)methyl]-4-…

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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)	4.82	11.13	-15.33	1	4	0	55	374.893	6	↓ MOL2 SDF SMILES Flexibase

36639881

Analogs

4291935
5234458

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(3-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(3-chlorophenyl)methyl]-4-…

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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	11.12	-14.94	1	4	0	55	374.893	6	↓ MOL2 SDF SMILES Flexibase

36639882

Analogs

4173290
2244943

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(2-chlorophenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(2-chlorophenyl)methyl]-4-…

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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)	4.78	10.98	-14.6	1	4	0	55	374.893	6	↓ MOL2 SDF SMILES Flexibase

36639883

Analogs

4291935
5234458

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(3,4-dichlorophenyl)methyl…

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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)	5.43	11.57	-15.94	1	4	0	55	409.338	6	↓ MOL2 SDF SMILES Flexibase

36639884

Analogs

1052570

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(2,5-dichlorophenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(2,5-dichlorophenyl)methyl…

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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)	5.43	11.49	-14.21	1	4	0	55	409.338	6	↓ MOL2 SDF SMILES Flexibase

36639885

Analogs

2706937
91254

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(3-bromophenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(3-bromophenyl)methyl]-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)	4.93	11.22	-14.88	1	4	0	55	419.344	6	↓ MOL2 SDF SMILES Flexibase

36639886

Analogs

2706937
91254

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-bromophenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(4-bromophenyl)methyl]-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)	4.96	11.23	-15.25	1	4	0	55	419.344	6	↓ MOL2 SDF SMILES Flexibase

36639887

Analogs

12273878

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propana N-[5-[[2-chloro-5-(trifluorometh…

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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)	5.65	11.91	-14.9	1	4	0	55	442.89	7	↓ MOL2 SDF SMILES Flexibase

36639888

Analogs

2403292
800973

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-bromo-3-chloro-phenyl)methyl]thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(4-bromo-3-chloro-phenyl)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)	5.34	11.17	-15.47	1	4	0	55	439.762	6	↓ MOL2 SDF SMILES Flexibase

36639889

Analogs

4291935
5234458

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4-bromo-3-chloro-phenyl)methyl]-4-methyl-thiazol-2-yl]-3-(5-methyl-2-furyl)propanamide N-[5-[(4-bromo-3-chloro-phenyl)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)	5.56	11.68	-15.88	1	4	0	55	453.789	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 75086
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 = 75086 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=75086&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": "75086"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results