ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36096785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6R)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5R,6R)-4-hydroxy-6-(4-hydro…

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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)	3.16	3.51	-28.75	4	8	0	127	447.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	5.01	-91.11	2	8	-2	133	445.4	5	↓ MOL2 SDF SMILES Flexibase

36096789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6R)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5S,6R)-4-hydroxy-6-(4-hydro…

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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)	3.16	3.21	-18.35	4	8	0	127	447.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.72	-91.21	2	8	-2	133	445.4	5	↓ MOL2 SDF SMILES Flexibase

36096792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5R,6S)-4-hydroxy-6-(4-hydro…

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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)	3.16	3.3	-18.59	4	8	0	127	447.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.79	-96.29	2	8	-2	133	445.4	5	↓ MOL2 SDF SMILES Flexibase

36096794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6S)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5S,6S)-4-hydroxy-6-(4-hydro…

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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)	3.16	3.57	-17.61	4	8	0	127	447.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	5.07	-84.55	2	8	-2	133	445.4	5	↓ MOL2 SDF SMILES Flexibase

11990796

Analogs

28467134
28467138
28467141
1314439

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6R)-4-hydroxy-6-phenyl-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)metha [(4R,5S,6R)-4-hydroxy-6-phenyl-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)	3.49	-4.76	-10.35	3	4	0	61	386.42	4	↓ MOL2 SDF SMILES Flexibase

11990797

Analogs

1314440
943923

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4S,5S,6R)-6-(4-chlorophenyl)-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)	4.17	-4.52	-14.24	3	4	0	61	420.865	4	↓ MOL2 SDF SMILES Flexibase

11990798

Analogs

943924
8763670

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6S)-6-(2-chlorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4R,5S,6S)-6-(2-chlorophenyl)-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)	4.12	-4.32	-12.71	3	4	0	61	420.865	4	↓ MOL2 SDF SMILES Flexibase

11990803

Analogs

11990804
11990805
57531389
57531390
57531391

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-( [(4S,5R,6R)-6-(3,4-dimethoxyphen…

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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)	3.13	-4.29	-18.04	3	6	0	80	446.472	6	↓ MOL2 SDF SMILES Flexibase

11990804

Analogs

11990805
57531389
57531390
57531391
1314441

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-( [(4R,5R,6R)-6-(3,4-dimethoxyphen…

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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)	3.13	-4.34	-16.73	3	6	0	80	446.472	6	↓ MOL2 SDF SMILES Flexibase

11990805

Analogs

57531389
57531390
57531391
1314441
11990803

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-( [(4R,5R,6S)-6-(3,4-dimethoxyphen…

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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)	3.13	-4.07	-16.98	3	6	0	80	446.472	6	↓ MOL2 SDF SMILES Flexibase

11990808

Analogs

11990809
4387912
4387913

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4S,5R,6R)-4-hydroxy-6-(4-hydro…

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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)	3.01	-6.58	-16.33	4	5	0	82	402.419	4	↓ MOL2 SDF SMILES Flexibase

11990809

Analogs

4387912
4387913

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4S,5R,6S)-4-hydroxy-6-(4-hydro…

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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)	3.01	-6.73	-12.02	4	5	0	82	402.419	4	↓ MOL2 SDF SMILES Flexibase

11990810

Analogs

11990811
57531393
57531395
57531397
943940

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6R)-6-(4-dimethylaminophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl] [(4R,5R,6R)-6-(4-dimethylaminoph…

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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)	3.59	-4.63	-14.91	3	5	0	65	429.489	5	↓ MOL2 SDF SMILES Flexibase

11990811

Analogs

57531393
57531395
57531397
11990810
943940

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-6-(4-dimethylaminophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl] [(4R,5R,6S)-6-(4-dimethylaminoph…

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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)	3.59	-4.44	-14.33	3	5	0	65	429.489	5	↓ MOL2 SDF SMILES Flexibase

11990813

Analogs

11990814
4387915
4387916

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6R)-4-hydroxy-6-(3-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4R,5R,6R)-4-hydroxy-6-(3-hydro…

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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)	2.98	-6.65	-14.8	4	5	0	82	402.419	4	↓ MOL2 SDF SMILES Flexibase

11990814

Analogs

4387915
4387916

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4R,5R,6S)-4-hydroxy-6-(3-hydro…

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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)	2.98	-6.37	-14.64	4	5	0	82	402.419	4	↓ MOL2 SDF SMILES Flexibase

11990818

Analogs

1314444
4387919

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4S,5S,6R)-6-(4-fluorophenyl)-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)	3.65	-3.63	-14.91	3	4	0	61	404.41	4	↓ MOL2 SDF SMILES Flexibase

11990819

Analogs

11990820
11990821
34911080
1314445
945423

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6R)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4S,5S,6R)-4-hydroxy-2-thioxo-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)	4.34	-2.47	-12.72	3	4	0	61	454.417	5	↓ MOL2 SDF SMILES Flexibase

11990820

Analogs

11990821
34911080
1314445
11990819

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5S,6S)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4S,5S,6S)-4-hydroxy-2-thioxo-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)	4.34	-2.65	-11.62	3	4	0	61	454.417	5	↓ MOL2 SDF SMILES Flexibase

11990821

Analogs

34911080
1314445
11990819

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6S)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4R,5S,6S)-4-hydroxy-2-thioxo-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)	4.34	-2.31	-12.74	3	4	0	61	454.417	5	↓ MOL2 SDF SMILES Flexibase

945421

Analogs

1314444
4387919
4387920
4387921
11990818

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4R,5R,6S)-6-(4-fluorophenyl)-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)	3.65	-3.67	-14.99	3	4	0	61	404.41	4	↓ MOL2 SDF SMILES Flexibase

945423

Analogs

1314445
11990819
11990820
11990821

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,5R,6R)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4S,5R,6R)-4-hydroxy-2-thioxo-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)	4.34	-2.47	-12.81	3	4	0	61	454.417	5	↓ MOL2 SDF SMILES Flexibase

37210678

Analogs

12941503
12941510
12941515

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.67	8.08	-15.46	2	6	0	79	390.486	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44883
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iocnl1 = google_adsense
iosrcn = adwords
iosrct = adnet

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 = 44883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44883&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": "44883"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was