ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20613735

Analogs

20613736
20627738
20627741
20627744
20627747

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-cyclohexyl-N-ethyl-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-phenyl…

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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)	3.80	10.22	-13.6	0	4	0	41	366.864	4	↓ MOL2 SDF SMILES Flexibase

20613736

Analogs

20627738
20627741
20627744
20627747
20613536

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-cyclohexyl-N-ethyl-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-phenyl…

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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)	3.80	10.22	-9.33	0	4	0	41	366.864	4	↓ MOL2 SDF SMILES Flexibase

23016607

Analogs

615518

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-1-(3-methoxyphenyl)-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-cyclohexyl-1-(3-methoxyph…

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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)	2.69	8.23	-17.41	0	5	0	50	330.428	4	↓ MOL2 SDF SMILES Flexibase

23016613

Analogs

615518

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-1-(3-methoxyphenyl)-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-cyclohexyl-1-(3-methoxyph…

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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)	2.69	8.35	-15.76	0	5	0	50	330.428	4	↓ MOL2 SDF SMILES Flexibase

23024085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-ethylphenyl)-5-oxo-N-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide (3S)-1-(3-ethylphenyl)-5-oxo-N-[…

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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)	3.62	9.62	-16.6	1	4	0	49	382.426	5	↓ MOL2 SDF SMILES Flexibase

23024088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-ethylphenyl)-5-oxo-N-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide (3R)-1-(3-ethylphenyl)-5-oxo-N-[…

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)	3.62	10.16	-17.27	1	4	0	49	382.426	5	↓ MOL2 SDF SMILES Flexibase

23024092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-isopropylphenyl)-5-oxo-N-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide (3S)-1-(3-isopropylphenyl)-5-oxo…

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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)	4.22	10.13	-16.62	1	4	0	49	396.453	5	↓ MOL2 SDF SMILES Flexibase

23024096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-isopropylphenyl)-5-oxo-N-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide (3R)-1-(3-isopropylphenyl)-5-oxo…

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)	4.22	10.66	-17.07	1	4	0	49	396.453	5	↓ MOL2 SDF SMILES Flexibase

69049146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2S)-2-methylcyclohexyl]-5-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide (3R)-N-[(1R,2S)-2-methylcyclohex…

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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)	3.10	9.18	-11.57	1	4	0	49	314.429	3	↓ MOL2 SDF SMILES Flexibase

69049149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S,2S)-2-methylcyclohexyl]-5-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide (3R)-N-[(1S,2S)-2-methylcyclohex…

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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)	3.10	8.78	-12.06	1	4	0	49	314.429	3	↓ MOL2 SDF SMILES Flexibase

69049328

Analogs

7881901
7881902

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-chloro-2-methoxy-phenyl)-N-[(1S,2R)-2-methylcyclohexyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(5-chloro-2-methoxy-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)	3.31	8.69	-13.53	1	5	0	59	364.873	4	↓ MOL2 SDF SMILES Flexibase

69049331

Analogs

7881901
7881902

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-chloro-2-methoxy-phenyl)-N-[(1S,2S)-2-methylcyclohexyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(5-chloro-2-methoxy-pheny…

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)	3.31	8.3	-14.05	1	5	0	59	364.873	4	↓ MOL2 SDF SMILES Flexibase

69049333

Analogs

7881901
7881902

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-chloro-2-methoxy-phenyl)-N-[(1R,2R)-2-methylcyclohexyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(5-chloro-2-methoxy-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)	3.31	8.3	-14.04	1	5	0	59	364.873	4	↓ MOL2 SDF SMILES Flexibase

69049335

Analogs

7881901
7881902

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-chloro-2-methoxy-phenyl)-N-[(1R,2S)-2-methylcyclohexyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(5-chloro-2-methoxy-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)	3.31	8.69	-13.54	1	5	0	59	364.873	4	↓ MOL2 SDF SMILES Flexibase

69147412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-N-methyl-5-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide (3R)-N-cyclohexyl-N-methyl-5-oxo…

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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)	3.10	9.6	-12.09	0	4	0	41	314.429	3	↓ MOL2 SDF SMILES Flexibase

69147414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-N-methyl-5-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide (3S)-N-cyclohexyl-N-methyl-5-oxo…

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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)	3.10	9.57	-16.43	0	4	0	41	314.429	3	↓ MOL2 SDF SMILES Flexibase

69147493

Analogs

8217413
8217415

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-1-(2,4-dimethoxyphenyl)-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3R)-N-cyclohexyl-1-(2,4-dimetho…

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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)	2.70	7.89	-15.01	0	6	0	59	360.454	5	↓ MOL2 SDF SMILES Flexibase

69147496

Analogs

8217413
8217415

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-1-(2,4-dimethoxyphenyl)-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3S)-N-cyclohexyl-1-(2,4-dimetho…

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)	2.70	7.82	-17.91	0	6	0	59	360.454	5	↓ MOL2 SDF SMILES Flexibase

55092438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,5-dichlorophenyl)-N-(4-hydroxycyclohexyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3,5-dichlorophenyl)-N-(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)	2.08	5.33	-12.12	2	5	0	70	371.264	3	↓ MOL2 SDF SMILES Flexibase

55092439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,5-dichlorophenyl)-N-(4-hydroxycyclohexyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3,5-dichlorophenyl)-N-(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)	2.08	5.1	-16.41	2	5	0	70	371.264	3	↓ MOL2 SDF SMILES Flexibase

66061241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-hydroxycyclohexyl)-1-(2-methoxy-5-methyl-phenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-N-(4-hydroxycyclohexyl)-1-(…

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)	1.23	4.39	-16.54	2	6	0	79	346.427	4	↓ MOL2 SDF SMILES Flexibase

66061243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-hydroxycyclohexyl)-1-(2-methoxy-5-methyl-phenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-N-(4-hydroxycyclohexyl)-1-(…

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)	1.23	4.27	-20.76	2	6	0	79	346.427	4	↓ MOL2 SDF SMILES Flexibase

37330532

Analogs

12900639
12900646
12900656

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,4-dimethoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3,4-dimethoxyphenyl)-N-[…

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)	2.30	7.72	-13.99	1	6	0	68	360.454	5	↓ MOL2 SDF SMILES Flexibase

37330535

Analogs

12900639
12900646
12900656

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,4-dimethoxyphenyl)-N-[(1R,2R)-2-methylcyclohexyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3,4-dimethoxyphenyl)-N-[…

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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)	2.30	7.32	-14.58	1	6	0	68	360.454	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35287
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 = 35287 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35287&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": "35287"        

    });
</script>

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