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

64540363

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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)	5.36	13.59	-64.22	2	10	-1	145	565.606	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	13.2	-117.32	1	10	-2	143	564.598	10	↓ MOL2 SDF SMILES Flexibase

64540622

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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)	5.24	10.49	-24.97	2	10	0	139	600.697	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	10.1	-65.44	1	10	-1	137	599.689	10	↓ MOL2 SDF SMILES Flexibase

64548562

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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	570	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	570	0.20	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	570	0.20	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)	8.42	16.02	-15.98	2	8	0	104	578.713	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.42	15.63	-54.22	1	8	-1	103	577.705	12	↓ MOL2 SDF SMILES Flexibase

64548901

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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	800	0.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	800	0.18	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	800	0.18	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)	7.08	17.42	-24.65	2	10	0	131	634.733	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.08	17.02	-64.47	1	10	-1	129	633.725	15	↓ MOL2 SDF SMILES Flexibase

64548974

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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)	5.08	14.19	-67.84	2	10	-1	145	551.579	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	13.79	-131.57	1	10	-2	143	550.571	9	↓ MOL2 SDF SMILES Flexibase

64549358

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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)	4.91	11.04	-52.6	5	9	1	132	552.655	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	10.66	-78.31	4	9	0	130	551.647	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366883
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 = 366883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366883&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": "366883"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results