ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539454

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP-1-E	Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	789	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	356	0.23	Binding ≤ 1μM
PCP_MOUSE	Q7TMR0	Lysosomal Pro-X Carboxypeptidase, Mouse	15	0.28	Binding ≤ 1μM
PCP_MOUSE	Q7TMR0	Lysosomal Pro-X Carboxypeptidase, Mouse	15	0.28	Binding ≤ 10μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	356	0.23	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)	5.42	12.42	-58.47	5	7	1	106	565.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.42	12.15	-21.21	4	7	0	104	564.517	7	↓ MOL2 SDF SMILES Flexibase

64548793

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP-1-E	Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	21	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	21	0.28	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	21	0.28	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)	4.35	11.64	-28.08	3	7	0	98	532.591	7	↓ MOL2 SDF SMILES Flexibase

64548802

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP-1-E	Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	1	0.32	Binding ≤ 1μM
PCP_MOUSE	Q7TMR0	Lysosomal Pro-X Carboxypeptidase, Mouse	2	0.30	Binding ≤ 1μM
PCP_MOUSE	Q7TMR0	Lysosomal Pro-X Carboxypeptidase, Mouse	2	0.30	Binding ≤ 10μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	1	0.32	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)	6.22	13.27	-58.87	5	7	1	106	579.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.22	12.97	-20.78	4	7	0	104	578.544	7	↓ MOL2 SDF SMILES Flexibase

64548984

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP-1-E	Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	71	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	5	0.29	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	5	0.29	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)	5.69	12.73	-55.08	5	7	1	106	579.552	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366272
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 = 366272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366272&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": "366272"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results