ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22699596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2-chlorophenyl)methyl]-N-[(4-fluoro-3-methyl-phenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-[(2-chlorophenyl)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)	3.24	9.1	-13	1	4	0	49	374.843	5	↓ MOL2 SDF SMILES Flexibase

22699597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2-chlorophenyl)methyl]-N-[(4-fluoro-3-methyl-phenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-[(2-chlorophenyl)methyl]-…

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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)	3.24	9.08	-12.36	1	4	0	49	374.843	5	↓ MOL2 SDF SMILES Flexibase

22700077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2-chlorophenyl)methyl]-5-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamid (3S)-1-[(2-chlorophenyl)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)	3.62	8.27	-11.89	1	5	0	59	426.822	7	↓ MOL2 SDF SMILES Flexibase

22700078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2-chlorophenyl)methyl]-5-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamid (3R)-1-[(2-chlorophenyl)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)	3.62	8.22	-12.25	1	5	0	59	426.822	7	↓ MOL2 SDF SMILES Flexibase

13011952

Analogs

13011953
13011954
13011955

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-oxo-1-(p-tolylmethyl)pyrrolidine-3-carboxamide (3S)-N-[(1R)-1-(4-methylsulfonyl…

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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)	1.95	7.27	-20.3	1	6	0	84	414.527	6	↓ MOL2 SDF SMILES Flexibase

13011953

Analogs

13011954
13011955
13011952

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-5-oxo-1-(p-tolylmethyl)pyrrolidine-3-carboxamide (3S)-N-[(1S)-1-(4-methylsulfonyl…

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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)	1.95	7.27	-20.06	1	6	0	84	414.527	6	↓ MOL2 SDF SMILES Flexibase

13011954

Analogs

13011955
13011952
13011953

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-oxo-1-(p-tolylmethyl)pyrrolidine-3-carboxamide (3R)-N-[(1R)-1-(4-methylsulfonyl…

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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)	1.95	7.27	-21.51	1	6	0	84	414.527	6	↓ MOL2 SDF SMILES Flexibase

13011955

Analogs

13011952
13011953
13011954

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-5-oxo-1-(p-tolylmethyl)pyrrolidine-3-carboxamide (3R)-N-[(1S)-1-(4-methylsulfonyl…

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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)	1.95	7.27	-21.79	1	6	0	84	414.527	6	↓ MOL2 SDF SMILES Flexibase

14573595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-benzyl-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-benzyl-N-[(1R)-1-(2,5-dim…

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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)	3.45	10.26	-11.54	1	4	0	49	350.462	5	↓ MOL2 SDF SMILES Flexibase

14573596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-benzyl-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-benzyl-N-[(1S)-1-(2,5-dim…

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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)	3.45	10.23	-11.4	1	4	0	49	350.462	5	↓ MOL2 SDF SMILES Flexibase

14573597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-benzyl-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-benzyl-N-[(1R)-1-(2,5-dim…

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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)	3.45	10.2	-12.37	1	4	0	49	350.462	5	↓ MOL2 SDF SMILES Flexibase

14573598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-benzyl-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-benzyl-N-[(1S)-1-(2,5-dim…

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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)	3.45	10.29	-12.62	1	4	0	49	350.462	5	↓ MOL2 SDF SMILES Flexibase

14575356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-benzyl-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-benzyl-N-[(1R)-1-(3,4-dif…

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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)	2.88	9.17	-15.25	1	4	0	49	358.388	5	↓ MOL2 SDF SMILES Flexibase

14575357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-benzyl-N-[(1S)-1-(3,4-dif…

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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)	2.88	9.17	-13.73	1	4	0	49	358.388	5	↓ MOL2 SDF SMILES Flexibase

14575358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-benzyl-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-benzyl-N-[(1R)-1-(3,4-dif…

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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)	2.88	9.17	-14.46	1	4	0	49	358.388	5	↓ MOL2 SDF SMILES Flexibase

14575359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-benzyl-N-[(1S)-1-(3,4-dif…

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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)	2.88	9.17	-14.62	1	4	0	49	358.388	5	↓ MOL2 SDF SMILES Flexibase

39266449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-chloro-4-fluoro-phenyl)methyl]-5-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-c (3R)-1-[(3-chloro-4-fluoro-pheny…

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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)	3.69	10.18	-12.32	1	4	0	49	428.813	6	↓ MOL2 SDF SMILES Flexibase

39266450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3-chloro-4-fluoro-phenyl)methyl]-5-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-c (3S)-1-[(3-chloro-4-fluoro-pheny…

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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)	3.69	10.18	-12.83	1	4	0	49	428.813	6	↓ MOL2 SDF SMILES Flexibase

39267007

Analogs

40074072
40074073
3010170
3010171

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-[(4-chlorophenyl)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)	2.79	7.36	-13.06	1	6	0	68	402.878	7	↓ MOL2 SDF SMILES Flexibase

39267008

Analogs

40074072
40074073
3010170
3010171

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-[(4-chlorophenyl)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)	2.79	7.36	-13.7	1	6	0	68	402.878	7	↓ MOL2 SDF SMILES Flexibase

39267013

Analogs

46112760
46112761
20745097
21350659
21350654

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (3R)-1-[(4-chlorophenyl)methyl]-…

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)	3.60	10.14	-12.58	1	4	0	49	410.823	6	↓ MOL2 SDF SMILES Flexibase

39267014

Analogs

46112760
46112761
20745097
21350659
21350654

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (3S)-1-[(4-chlorophenyl)methyl]-…

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)	3.60	10.14	-12.52	1	4	0	49	410.823	6	↓ MOL2 SDF SMILES Flexibase

39267196

Analogs

40074072
40074073
57416440
57416443
2940810

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-chloro-4-fluoro-phenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidine-3-carbox (3R)-1-[(3-chloro-4-fluoro-pheny…

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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)	2.88	7.4	-12.99	1	6	0	68	420.868	7	↓ MOL2 SDF SMILES Flexibase

39267197

Analogs

40074072
40074073
57416440
57416443
2940810

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3-chloro-4-fluoro-phenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidine-3-carbox (3S)-1-[(3-chloro-4-fluoro-pheny…

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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)	2.88	7.4	-14	1	6	0	68	420.868	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45106
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 = 45106 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45106&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": "45106"        

    });
</script>

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