ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11990635

Analogs

11990636
11990637
1255055
913030

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S,5R,6S)-4-hydroxy-2-oxo-6-phenyl-4-(trifluoromethyl)hexahydropyrimidine-5-carbonyl]-N,N-dimeth 4-[(4S,5R,6S)-4-hydroxy-2-oxo-6-…

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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)	2.36	-7.54	-13.66	3	8	0	116	471.457	6	↓ MOL2 SDF SMILES Flexibase

11990636

Analogs

11990637
1255055
11990635
913030

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S,5S,6S)-4-hydroxy-2-oxo-6-phenyl-4-(trifluoromethyl)hexahydropyrimidine-5-carbonyl]-N,N-dimeth 4-[(4S,5S,6S)-4-hydroxy-2-oxo-6-…

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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)	2.36	-7.1	-17.82	3	8	0	116	471.457	6	↓ MOL2 SDF SMILES Flexibase

11990637

Analogs

1255055
11990635
11990636
913030

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S,5R,6R)-4-hydroxy-2-oxo-6-phenyl-4-(trifluoromethyl)hexahydropyrimidine-5-carbonyl]-N,N-dimeth 4-[(4S,5R,6R)-4-hydroxy-2-oxo-6-…

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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)	2.36	-7.01	-17.51	3	8	0	116	471.457	6	↓ MOL2 SDF SMILES Flexibase

11990768

Analogs

11990769
11990770
954635
1020217
1155015

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dichlorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone 6-(3,4-dichlorophenyl)-4-hydroxy…

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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	-3.61	-9.19	3	5	0	78	447.24	4	↓ MOL2 SDF SMILES Flexibase

11990769

Analogs

11990770
39888596
39888597
39888598
39888599

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dichlorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone 6-(3,4-dichlorophenyl)-4-hydroxy…

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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)	4.78	-3.08	-11.3	3	5	0	78	447.24	4	↓ MOL2 SDF SMILES Flexibase

11990770

Analogs

39888596
39888597
39888598
39888599
39888710

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dichlorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone 6-(3,4-dichlorophenyl)-4-hydroxy…

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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)	4.78	-2.74	-16.13	3	5	0	78	447.24	4	↓ MOL2 SDF SMILES Flexibase

13403797

Analogs

39888565
39888566
39888567
1182193

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6R)-5-(4-bromobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4S,5R,6R)-5-(4-bromobenzoyl)-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	4.56	-11.42	3	5	0	78	457.246	4	↓ MOL2 SDF SMILES Flexibase

13403801

Analogs

39888565
39888566
39888567
1182193

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6S)-5-(4-bromobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4S,5R,6S)-5-(4-bromobenzoyl)-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	4.03	-7.73	3	5	0	78	457.246	4	↓ MOL2 SDF SMILES Flexibase

13403806

Analogs

1182193

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6R)-5-(4-bromobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4R,5R,6R)-5-(4-bromobenzoyl)-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	4.65	-11.58	3	5	0	78	457.246	4	↓ MOL2 SDF SMILES Flexibase

13403809

Analogs

1182193

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6S)-5-(4-bromobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4R,5R,6S)-5-(4-bromobenzoyl)-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	4.47	-11.22	3	5	0	78	457.246	4	↓ MOL2 SDF SMILES Flexibase

13427023

Analogs

1167260

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4R,5R,6R)-5-(4-chlorobenzoyl)-4…

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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)	4.17	4.54	-11.65	3	5	0	78	412.795	4	↓ MOL2 SDF SMILES Flexibase

13427025

Analogs

1167260

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6S)-5-(4-chlorobenzoyl)-4-hydroxy-6-(p-tolyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one (4R,5R,6S)-5-(4-chlorobenzoyl)-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	4.64	-12.39	3	5	0	78	412.795	4	↓ MOL2 SDF SMILES Flexibase

13427027

Analogs

36719754
39850287
39850288
39850289
39850290

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)hexahydropyrimidin-2 (4R,5R,6R)-5-(4-chlorobenzoyl)-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)	3.78	3.18	-12.57	3	6	0	88	428.794	5	↓ MOL2 SDF SMILES Flexibase

13427032

Analogs

4899127
4899128

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5R,6S)-4-hydroxy-6-(4-hydrox…

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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)	2.63	-0.83	-10.76	4	7	0	108	410.348	5	↓ MOL2 SDF SMILES Flexibase

13427034

Analogs

4899127
4899128

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5S,6S)-4-hydroxy-6-(4-hydrox…

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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)	2.63	-0.19	-15.61	4	7	0	108	410.348	5	↓ MOL2 SDF SMILES Flexibase

13427036

Analogs

4899127
4899128

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5R,6R)-4-hydroxy-6-(4-hydrox…

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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)	2.63	-0.26	-15.09	4	7	0	108	410.348	5	↓ MOL2 SDF SMILES Flexibase

13427038

Analogs

4899127
4899128

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6R)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5S,6R)-4-hydroxy-6-(4-hydrox…

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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)	2.63	0.21	-16.67	4	7	0	108	410.348	5	↓ MOL2 SDF SMILES Flexibase

13427382

Analogs

39888648
39888649
39888650
39888651
39888738

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5S,6S)-4-hydroxy-5-(4-methox…

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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)	3.11	2.09	-12.81	3	7	0	97	424.375	6	↓ MOL2 SDF SMILES Flexibase

13427383

Analogs

39888588
39888589
39888590
39888591
39888648

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5R,6R)-4-hydroxy-5-(4-methox…

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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)	3.11	2.11	-12.86	3	7	0	97	424.375	6	↓ MOL2 SDF SMILES Flexibase

13427385

Analogs

39888588
39888589
39888590
39888591
6924861

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)hexahydropyrimidin- (4S,5S,6R)-4-hydroxy-5-(4-methox…

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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)	3.11	2.12	-12.94	3	7	0	97	424.375	6	↓ MOL2 SDF SMILES Flexibase

13427388

Analogs

33935919
33935920
39850299
39850300
39850301

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hexahydropyrimid (4S,5R,6S)-5-(4-chlorobenzoyl)-6…

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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)	3.37	2.46	-11.17	3	7	0	97	458.82	6	↓ MOL2 SDF SMILES Flexibase

13427391

Analogs

33935919
33935920
39850299
39850300
39850301

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R,6S)-5-(4-chlorobenzoyl)-6-(3,4-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hexahydropyrimid (4R,5R,6S)-5-(4-chlorobenzoyl)-6…

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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)	3.37	3.19	-17.06	3	7	0	97	458.82	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 66053
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 = 66053 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66053&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": "66053"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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