ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66138498

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	69	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	69	0.35	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	69	0.35	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)	4.57	7.32	-12.45	3	6	0	91	402.479	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	7.36	-46.64	2	6	-1	93	401.471	4	↓ MOL2 SDF SMILES Flexibase

66138508

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	250	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	250	0.31	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	250	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)	4.73	7.39	-12.19	3	6	0	91	420.469	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	7.43	-40.76	2	6	-1	93	419.461	4	↓ MOL2 SDF SMILES Flexibase

66138511

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	46	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	46	0.33	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	46	0.33	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)	4.60	6.62	-13.77	3	7	0	100	432.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	6.66	-48.2	2	7	-1	102	431.497	5	↓ MOL2 SDF SMILES Flexibase

66138514

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	1410	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	1410	0.26	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)	4.62	6.62	-12.96	3	7	0	100	432.505	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	6.66	-45.04	2	7	-1	102	431.497	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 476804
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 = 476804 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=476804&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": "476804"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results