ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

64539642

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	70	0.48	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	70	0.48	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)	3.55	7.78	-8.78	2	4	0	68	272.311	1	↓ MOL2 SDF SMILES Flexibase

64539829

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	80	0.47	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	80	0.47	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)	3.57	6.1	-7.28	2	4	0	54	281.29	2	↓ MOL2 SDF SMILES Flexibase

64540627

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	310	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	310	0.46	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	310	0.46	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)	4.25	8.06	-7.56	2	3	0	44	261.328	1	↓ MOL2 SDF SMILES Flexibase

64540628

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	90	0.49	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	90	0.49	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)	4.25	8.05	-7.48	2	3	0	44	261.328	1	↓ MOL2 SDF SMILES Flexibase

64549586

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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)	3.41	6.01	-8.58	2	4	0	54	263.3	2	↓ MOL2 SDF SMILES Flexibase

64549597

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	350	0.48	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	350	0.48	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)	3.82	7.42	-7.89	2	3	0	44	247.301	1	↓ MOL2 SDF SMILES Flexibase

66066056

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	70	0.40	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	70	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)	3.09	8.43	-12.06	2	5	0	65	332.407	4	↓ MOL2 SDF SMILES Flexibase

66066390

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	20	0.41	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	20	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)	3.46	8.88	-11.62	2	5	0	65	346.434	4	↓ MOL2 SDF SMILES Flexibase

66066391

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	220	0.41	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	220	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)	3.02	6.31	-13.52	3	5	0	74	304.353	2	↓ MOL2 SDF SMILES Flexibase

66074116

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	27	0.41	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	27	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)	4.68	9.28	-45.88	4	5	1	61	348.474	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.68	6.74	-7.18	3	5	0	60	347.466	5	↓ MOL2 SDF SMILES Flexibase

66074117

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	27	0.41	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	27	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)	4.68	9.27	-44.58	4	5	1	61	348.474	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.68	6.69	-7.05	3	5	0	60	347.466	5	↓ MOL2 SDF SMILES Flexibase

66156815

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	120	0.39	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	120	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)	2.96	6.39	-18.34	3	6	0	83	334.379	4	↓ MOL2 SDF SMILES Flexibase

66157416

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	260	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	260	0.40	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	260	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)	3.22	5.4	-9.16	3	5	0	66	306.369	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366443
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 = 366443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366443&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": "366443"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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