ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6729702

Analogs

36884559

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-methylsulfanyl-pyrimidin-4-yl)-pyrrolidin-1-yl-methanone (5-chloro-2-methylsulfanyl-pyrim…

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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)	2.39	-1.37	-6.99	0	4	0	46	257.746	2	↓ MOL2 SDF SMILES Flexibase

36976427

Analogs

24728904
24728907
36817261

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-(5-chloro-2-methylsulf…

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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)	-0.75	3.11	-57.64	1	7	-1	106	316.746	3	↓ MOL2 SDF SMILES Flexibase

36976429

Analogs

24728904
24728907
36817261

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-(5-chloro-2-methylsulf…

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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)	-0.75	3.11	-58.41	1	7	-1	106	316.746	3	↓ MOL2 SDF SMILES Flexibase

36976431

Analogs

24728904
24728907
36817261

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-(5-chloro-2-methylsulf…

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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)	-0.75	3.42	-57.97	1	7	-1	106	316.746	3	↓ MOL2 SDF SMILES Flexibase

36976433

Analogs

24728904
24728907
36817261

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-(5-chloro-2-methylsulf…

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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)	-0.75	3.42	-57.24	1	7	-1	106	316.746	3	↓ MOL2 SDF SMILES Flexibase

62913579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(5-chloro-2-methylsulfany…

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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)	1.98	6.44	-48.88	0	6	-1	86	314.774	3	↓ MOL2 SDF SMILES Flexibase

62913580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(5-chloro-2-methylsulfany…

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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)	1.98	6.5	-50.79	0	6	-1	86	314.774	3	↓ MOL2 SDF SMILES Flexibase

62914089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-chloro-2-isopropyl-pyrimidine-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(5-chloro-2-isopropyl-pyr…

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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)	1.65	7.14	-48.43	0	6	-1	86	310.761	3	↓ MOL2 SDF SMILES Flexibase

62914090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-chloro-2-isopropyl-pyrimidine-4-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(5-chloro-2-isopropyl-pyr…

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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)	1.65	7.18	-48.56	0	6	-1	86	310.761	3	↓ MOL2 SDF SMILES Flexibase

62915186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(5-chloro-2-methylsulfany…

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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)	2.31	6.95	-45.7	0	6	-1	86	328.801	4	↓ MOL2 SDF SMILES Flexibase

62915187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(5-chloro-2-methylsulfany…

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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)	2.31	6.98	-50.14	0	6	-1	86	328.801	4	↓ MOL2 SDF SMILES Flexibase

62969379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-isopropyl-pyrimidin-4-yl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-chloro-2-isopropyl-pyrimidin-…

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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)	1.81	7.2	-41.8	1	5	1	51	297.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.84	-6.29	0	5	0	49	296.802	3	↓ MOL2 SDF SMILES Flexibase

62969380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-isopropyl-pyrimidin-4-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-chloro-2-isopropyl-pyrimidin-…

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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)	1.81	7.21	-41.86	1	5	1	51	297.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.83	-6.34	0	5	0	49	296.802	3	↓ MOL2 SDF SMILES Flexibase

62984760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-isopropyl-5-(methylamino)pyrimidin-4-yl]methanone [(3S)-3-(dimethylamino)pyrrolidi…

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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)	0.99	5.86	-41.13	2	6	1	63	292.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.46	-6.47	1	6	0	61	291.399	4	↓ MOL2 SDF SMILES Flexibase

62984761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-isopropyl-5-(methylamino)pyrimidin-4-yl]methanone [(3R)-3-(dimethylamino)pyrrolidi…

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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)	0.99	5.87	-41.15	2	6	1	63	292.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.48	-6.52	1	6	0	61	291.399	4	↓ MOL2 SDF SMILES Flexibase

62984796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-isopropyl-pyrimidin-4-yl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-amino-2-isopropyl-pyrimidin-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)	0.61	4.93	-41.13	3	6	1	77	278.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.53	-6.35	2	6	0	75	277.372	3	↓ MOL2 SDF SMILES Flexibase

62984797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-isopropyl-pyrimidin-4-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-amino-2-isopropyl-pyrimidin-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)	0.61	4.93	-41.1	3	6	1	77	278.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.55	-6.33	2	6	0	75	277.372	3	↓ MOL2 SDF SMILES Flexibase

62985066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(5-hydrazino-2-isopropyl-pyrimidin-4-yl)methanone [(3S)-3-(dimethylamino)pyrrolidi…

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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)	0.37	4.62	-41.64	4	7	1	89	293.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2.22	-6.16	3	7	0	87	292.387	4	↓ MOL2 SDF SMILES Flexibase

62985067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-(5-hydrazino-2-isopropyl-pyrimidin-4-yl)methanone [(3R)-3-(dimethylamino)pyrrolidi…

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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)	0.37	4.63	-41.73	4	7	1	89	293.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2.24	-6.24	3	7	0	87	292.387	4	↓ MOL2 SDF SMILES Flexibase

67967905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,2-diallylpyrrolidin-1-yl)-(2,6-dimethylpyrimidin-4-yl)methanone (2,2-diallylpyrrolidin-1-yl)-(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)	2.51	8.89	-6.99	0	4	0	46	285.391	5	↓ MOL2 SDF SMILES Flexibase

42144796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(5-chloro-2-methylsulf…

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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)	1.90	6.8	-51.12	0	6	-1	86	314.774	4	↓ MOL2 SDF SMILES Flexibase

42144797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(5-chloro-2-methylsulfanyl-pyrimidine-4-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(5-chloro-2-methylsulf…

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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)	1.90	6.74	-50.94	0	6	-1	86	314.774	4	↓ MOL2 SDF SMILES Flexibase

42434044

Analogs

42434045

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-methylsulfanyl-pyrimidin-4-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (5-chloro-2-methylsulfanyl-pyrim…

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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)	1.75	4.42	-9.35	1	5	0	66	287.772	3	↓ MOL2 SDF SMILES Flexibase

42434045

Analogs

42434044

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-methylsulfanyl-pyrimidin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (5-chloro-2-methylsulfanyl-pyrim…

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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)	1.75	4.42	-9.33	1	5	0	66	287.772	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4302
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 = 4302 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4302&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": "4302"        

    });
</script>

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