ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64548540

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	280	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	280	0.46	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	280	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)	2.53	4.21	-11.23	2	5	0	67	264.288	2	↓ MOL2 SDF SMILES Flexibase

64548888

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	7680	0.36	Binding ≤ 10μM
AURKA-2-E	Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic	Eukaryotes	190	0.47	Binding ≤ 10μM
AURKB-1-E	Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic	Eukaryotes	270	0.46	Binding ≤ 10μM
CCNA1-1-E	Cyclin A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5380	0.37	Binding ≤ 10μM
CCNA2-1-E	Cyclin A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5380	0.37	Binding ≤ 10μM
CCNB1-2-E	G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5230	0.37	Binding ≤ 10μM
CCNB2-2-E	G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5230	0.37	Binding ≤ 10μM
CCNB3-2-E	G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5230	0.37	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	5230	0.37	Binding ≤ 10μM
CDK2-5-E	Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic	Eukaryotes	5380	0.37	Binding ≤ 10μM
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5940	0.37	Binding ≤ 10μM
FAK1-1-E	Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5490	0.37	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.51	Binding ≤ 10μM
ITK-1-E	Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.51	Binding ≤ 10μM
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2450	0.39	Binding ≤ 10μM
NEK2-1-E	Serine/threonine-protein Kinase NEK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3220	0.38	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.38	Binding ≤ 10μM
PLK4-1-E	Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3820	0.38	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	1310	0.41	Binding ≤ 10μM
TTK-1-E	Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic	Eukaryotes	8750	0.35	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	310	0.46	Binding ≤ 10μM
WEE1-1-E	Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5720	0.37	Binding ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	7410	0.36	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	1450	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	190	0.47	Binding ≤ 1μM
AURKB_HUMAN	Q96GD4	Serine/threonine-protein Kinase Aurora-B, Human	270	0.46	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	60	0.51	Binding ≤ 1μM
FLT3_HUMAN	P36888	Tyrosine-protein Kinase Receptor FLT3, Human	60	0.51	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	310	0.46	Binding ≤ 1μM
CCNA1_HUMAN	P78396	Cyclin A1, Human	5380	0.37	Binding ≤ 10μM
CCNA2_HUMAN	P20248	Cyclin A2, Human	5380	0.37	Binding ≤ 10μM
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	5230	0.37	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	4000	0.38	Binding ≤ 10μM
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	1450	0.41	Binding ≤ 10μM
Z104294	Z104294	Cyclin-dependent Kinase 5/CDK5 Activator 1	7410	0.36	Binding ≤ 10μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	2450	0.39	Binding ≤ 10μM
TTK_HUMAN	P33981	Dual Specificity Protein Kinase TTK, Human	8750	0.35	Binding ≤ 10μM
FAK1_HUMAN	Q05397	Focal Adhesion Kinase 1, Human	5490	0.37	Binding ≤ 10μM
CCNB1_HUMAN	P14635	G2/mitotic-specific Cyclin B1, Human	5230	0.37	Binding ≤ 10μM
CCNB2_HUMAN	O95067	G2/mitotic-specific Cyclin B2, Human	5230	0.37	Binding ≤ 10μM
CCNB3_HUMAN	Q8WWL7	G2/mitotic-specific Cyclin B3, Human	5230	0.37	Binding ≤ 10μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	3200	0.38	Binding ≤ 10μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	190	0.47	Binding ≤ 10μM
AURKB_HUMAN	Q96GD4	Serine/threonine-protein Kinase Aurora-B, Human	270	0.46	Binding ≤ 10μM
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	5940	0.37	Binding ≤ 10μM
NEK2_HUMAN	P51955	Serine/threonine-protein Kinase NEK2, Human	3220	0.38	Binding ≤ 10μM
PLK4_HUMAN	O00444	Serine/threonine-protein Kinase PLK4, Human	3820	0.38	Binding ≤ 10μM
WEE1_HUMAN	P30291	Serine/threonine-protein Kinase WEE1, Human	5720	0.37	Binding ≤ 10μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	7680	0.36	Binding ≤ 10μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	60	0.51	Binding ≤ 10μM
FLT3_HUMAN	P36888	Tyrosine-protein Kinase Receptor FLT3, Human	60	0.51	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	1310	0.41	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, 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)	2.53	4.21	-10.95	2	5	0	67	264.288	2	↓ MOL2 SDF SMILES Flexibase

64549945

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	240	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	240	0.49	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	240	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)	3.26	5.54	-10.34	2	4	0	57	313.158	1	↓ MOL2 SDF SMILES Flexibase

64550034

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	300	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	300	0.48	Binding ≤ 1μM
ITK_HUMAN	Q08881	Tyrosine-protein Kinase ITK/TSK, Human	300	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)	2.92	5.59	-10.07	2	4	0	57	248.289	1	↓ MOL2 SDF SMILES Flexibase

66054380

Analogs

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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)	1.29	0.91	-5.25	3	4	0	68	213.038	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.29	0.83	-7.51	3	4	0	68	213.038	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 259157
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 = 259157 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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": "259157"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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