ZINC 12

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)	2.15	8.96	-42.47	3	4	1	43	267.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	8.45	-14.75	2	4	0	42	266.414	7	↓ MOL2 SDF SMILES Flexibase

13679593

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4480	0.42	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)	1.30	8.51	-15.93	2	4	0	42	260.366	7	↓ MOL2 SDF SMILES Flexibase

7502188

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5670	0.39	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)	1.64	8.87	-14.82	2	4	0	42	274.393	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	9.39	-42.77	3	4	1	43	275.401	8	↓ MOL2 SDF SMILES Flexibase

4819319

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2680	0.37	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)	1.26	9.74	-50.34	3	7	1	89	306.371	8	↓ MOL2 SDF SMILES Flexibase

2815633

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2140	0.42	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)	1.75	9.71	-43.99	3	4	1	43	275.401	7	↓ MOL2 SDF SMILES Flexibase

2872412

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	890	0.40	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)	1.73	9.25	-45.18	3	5	1	52	305.427	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	8.73	-16.72	2	5	0	51	304.419	9	↓ MOL2 SDF SMILES Flexibase

12533415

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.43	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)	1.36	8.32	-45.37	3	5	1	52	291.4	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	7.81	-16.86	2	5	0	51	290.392	8	↓ MOL2 SDF SMILES Flexibase

13684672

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1790	0.38	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)	1.20	9.5	-48.18	3	5	1	60	303.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	8.99	-18.85	2	5	0	59	302.403	8	↓ MOL2 SDF SMILES Flexibase

13679633

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1570	0.41	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)	2.34	7.69	-12.73	1	5	0	52	288.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	8.2	-40.62	2	5	1	53	289.384	6	↓ MOL2 SDF SMILES Flexibase

4679058

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1240	0.44	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)	1.98	-2.09	-15.86	2	4	0	41	294.811	7	↓ MOL2 SDF SMILES Flexibase

6625775

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4650	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)	1.16	6.74	-20.44	2	4	0	44	226.349	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	6.64	-15.31	2	4	0	42	226.349	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	7.15	-43.41	3	4	1	43	227.357	8	↓ MOL2 SDF SMILES Flexibase

76799

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.57	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)	-0.33	6.37	-38.7	2	5	1	51	225.297	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.33	5.86	-17.06	1	5	0	50	224.289	4	↓ MOL2 SDF SMILES Flexibase

2493368

Analogs

34674770
34674780
37050494
37144752

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	7700	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)	2.40	8.79	-9.53	0	3	0	27	216.284	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	9.3	-35.16	1	3	1	28	217.292	5	↓ MOL2 SDF SMILES Flexibase

13679604

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1860	0.40	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)	1.33	8.29	-44.24	3	5	1	52	291.4	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	7.77	-16.24	2	5	0	51	290.392	8	↓ MOL2 SDF SMILES Flexibase

13679631

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Chembo Pharma
- KB-208947

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3350	0.40	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)	2.96	8.84	-11.92	1	4	0	43	292.795	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	9.36	-40.54	2	4	1	44	293.803	5	↓ MOL2 SDF SMILES Flexibase

12602060

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3730	0.42	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)	2.31	8.33	-13.5	1	4	0	43	258.35	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.84	-41.1	2	4	1	44	259.358	5	↓ MOL2 SDF SMILES Flexibase

45245356

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KeyOrganics
- CE-0205

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
QPCT-1-E	Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	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)	1.17	8.68	-46.74	3	6	1	62	335.453	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	8.16	-18.75	2	6	0	60	334.445	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = QPCT-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'QPCT-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=QPCT-1-E&target.type=B10&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', {
        "target.name": "QPCT-1-E",        
        "target.type": "B10"        

    });
</script>