ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64548492

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	49	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	49	0.31	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	49	0.31	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)	6.21	15.23	-14.65	1	4	0	49	455.989	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.21	15.75	-34.76	2	4	1	50	456.997	6	↓ MOL2 SDF SMILES Flexibase

64548493

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	72	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	72	0.28	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	72	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)	7.24	17.05	-14.46	1	4	0	49	477.652	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.24	17.55	-33.89	2	4	1	50	478.66	7	↓ MOL2 SDF SMILES Flexibase

64548805

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	352	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	352	0.27	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	352	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)	5.93	15.39	-14.52	1	4	0	49	435.571	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.93	15.89	-33.99	2	4	1	50	436.579	6	↓ MOL2 SDF SMILES Flexibase

64548946

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	73	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	73	0.29	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	73	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)	6.30	15.28	-15.46	1	4	0	49	473.979	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.30	15.8	-36.7	2	4	1	50	474.987	6	↓ MOL2 SDF SMILES Flexibase

64549138

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	871	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_MOUSE	Q7TMR0	Lysosomal Pro-X Carboxypeptidase, Mouse	871	0.26	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	158	0.29	Binding ≤ 1μM
PCP_MOUSE	Q7TMR0	Lysosomal Pro-X Carboxypeptidase, Mouse	871	0.26	Binding ≤ 10μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	158	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)	5.67	14.79	-15.44	1	4	0	49	439.534	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.67	15.3	-36.86	2	4	1	50	440.542	6	↓ MOL2 SDF SMILES Flexibase

64549139

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	79	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	79	0.28	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	1460	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)	6.31	14.97	-15.46	1	4	0	49	467.588	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.31	15.49	-36.41	2	4	1	50	468.596	6	↓ MOL2 SDF SMILES Flexibase

64549175

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	4090	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	4090	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)	4.58	12.59	-15.54	3	5	0	75	436.559	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	13.1	-34.93	4	5	1	76	437.567	6	↓ MOL2 SDF SMILES Flexibase

64549177

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	24	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	24	0.30	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	24	0.30	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)	5.00	12.24	-18.68	2	6	0	93	496.998	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	12.74	-42.66	3	6	1	94	498.006	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 369261
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 = 369261 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=369261&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": "369261"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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