ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

3825778

Zinc Item 3825778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-phenylcyclopropyl)-(2-thiazolidin-3-ylcarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-methanone (2-phenylcyclopropyl)-(2-thiazol…

Find On: PubMed — Wikipedia — Google

Vendors

Sigma Aldrich (Building Blocks)
- SML0181|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.45	Binding ≤ 10μM

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)	4.38	-1.47	-15.53	0	4	0	40	384.545	3	↓ MOL2 SDF SMILES Flexibase

11622

Zinc Item 11622

Analogs

1535951
20756796
20756804
60237318
60237319

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (R)-Benzyl 2-(pyrrolidine-1-carb…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	86	0.45	Binding ≤ 10μM

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)	1.93	-0.23	-17.32	0	5	0	49	302.374	4	↓ MOL2 SDF SMILES Flexibase

57064

Zinc Item 57064

Analogs

1535951
20756796
20756804
60237318
60237319

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (S)-Benzyl 2-(pyrrolidine-1-carb…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	86	0.45	Binding ≤ 10μM
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.36	Binding ≤ 10μM

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)	1.93	-0.24	-17.46	0	5	0	49	302.374	4	↓ MOL2 SDF SMILES Flexibase

14089743

Zinc Item 14089743

Analogs

15657693

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Boswellic acid beta-Boswellic acid

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-2-E	Prolyl Endopeptidase (cluster #2 Of 2), Eukaryotic	Eukaryotes	9750	0.21	Binding ≤ 10μM

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)	6.79	11.33	-46.82	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase

3812304

Zinc Item 3812304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Vendors

Bachem
- N-1490

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	120	0.36	Binding ≤ 10μM

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)	1.86	-0.42	-17.11	0	7	0	68	376.453	7	↓ MOL2 SDF SMILES Flexibase

3803304

Zinc Item 3803304

Analogs

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Popular Name: Y-29794 Y-29794

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.27	Binding ≤ 10μM

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)	6.64	2.12	-39.12	1	3	1	34	419.68	13	↓ MOL2 SDF SMILES Flexibase

3803443

Zinc Item 3803443

Analogs

60237318
60237319

Draw Identity 99% 90% 80% 70%

Popular Name: Z-Pro-Prolinal Z-Pro-Prolinal

Find On: PubMed — Wikipedia — Google

Vendors

Tetrahedron Building Blocks
- TS63663

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CELA1-1-E	Elastase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.42	Binding ≤ 10μM
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM
PPCE-1-B	Prolyl Endopeptidase (cluster #1 Of 1), Bacterial	Bacteria	1	0.53	Binding ≤ 10μM

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)	1.74	7.94	-24.16	0	6	0	67	330.384	5	↓ MOL2 SDF SMILES Flexibase

13648185

Zinc Item 13648185

Analogs

32218407
5951506
5951508
6615273
6615276

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-tert-Butyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (S)-tert-Butyl 2-(pyrrolidine-1-…

Find On: PubMed — Wikipedia — Google

Vendors

Ark Pharm Building Blocks
- AK-59796
Otava (Virtual)
- 4456825
- 3361910

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	32	0.55	Binding ≤ 10μM

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)	1.52	6.26	-16.14	0	5	0	50	268.357	3	↓ MOL2 SDF SMILES Flexibase

14171803

Zinc Item 14171803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chloro-2-methyl-phenoxy)-1-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]but 4-(4-chloro-2-methyl-phenoxy)-1-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	17	0.35	Binding ≤ 10μM

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)	4.07	13.87	-20.43	0	5	0	50	440.971	6	↓ MOL2 SDF SMILES Flexibase

13491618

Zinc Item 13491618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methanone phenyl-[(2S)-2-(pyrrolidine-1-ca…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPCE-1-E	Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	66	0.50	Binding ≤ 10μM

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)	1.05	6.81	-17.83	0	4	0	41	272.348	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = PPCE_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PPCE\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=PPCE_HUMAN&filter.purchasability=purchasable

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', {
        "annotation.name": "PPCE_HUMAN"        

    });
</script>