ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53357476

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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)	3.95	10.08	-17.27	1	5	0	58	363.461	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	10.59	-29.01	2	5	1	59	364.469	6	↓ MOL2 SDF SMILES Flexibase

53357479

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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)	3.95	10.08	-16.26	1	5	0	58	363.461	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	10.59	-29.6	2	5	1	59	364.469	6	↓ MOL2 SDF SMILES Flexibase

53357568

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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)	4.20	10.2	-16.26	1	4	0	49	353.853	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.20	10.71	-28.19	2	4	1	50	354.861	4	↓ MOL2 SDF SMILES Flexibase

53357570

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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)	4.20	10.2	-14.81	1	4	0	49	353.853	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.20	10.72	-29.43	2	4	1	50	354.861	4	↓ MOL2 SDF SMILES Flexibase

64548510

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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	98	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_MOUSE	Q7TMR0	Lysosomal Pro-X Carboxypeptidase, Mouse	29	0.31	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	21	0.32	Binding ≤ 1μM
PCP_MOUSE	Q7TMR0	Lysosomal Pro-X Carboxypeptidase, Mouse	29	0.31	Binding ≤ 10μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	21	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)	4.38	9.25	-19.27	3	7	0	98	503.43	6	↓ MOL2 SDF SMILES Flexibase

64549472

Analogs

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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	39	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	12	0.32	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	12	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)	4.59	9.89	-60.7	5	7	1	106	517.481	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	9.63	-18.04	4	7	0	104	516.473	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 50524
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 = 50524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=50524&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": "50524"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results