ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66139190

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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)	5.49	10.38	-17.65	5	8	0	114	542.949	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.49	10.55	-35.37	6	8	1	115	543.957	7	↓ MOL2 SDF SMILES Flexibase

66147772

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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)	5.93	9.86	-17.53	5	9	0	123	573.868	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.93	10.03	-35.18	6	9	1	125	574.876	7	↓ MOL2 SDF SMILES Flexibase

66147781

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALK-1-E	ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.30	Binding ≤ 10μM
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.30	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.30	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.30	Binding ≤ 10μM
CCNE1-1-E	G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.30	Binding ≤ 10μM
CCNE2-1-E	G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.30	Binding ≤ 10μM
CDK1-3-E	Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	3	0.30	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.30	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	101	0.24	Binding ≤ 10μM
FAK1-1-E	Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
FGFR3-1-E	Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.27	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
GSK3B-1-E	Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic	Eukaryotes	3	0.30	Binding ≤ 10μM
IGF1R-1-E	Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	52	0.25	Binding ≤ 10μM
JAK3-1-E	Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
KS6B1-2-E	Ribosomal Protein S6 Kinase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
KSYK-1-E	Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	194	0.23	Binding ≤ 10μM
MK08-1-E	Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1592	0.20	Binding ≤ 10μM
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	18	0.27	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	3018	0.19	Binding ≤ 10μM
NTRK2-1-E	Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
PLK1-1-E	Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	167	0.24	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.30	Binding ≤ 10μM
RON-1-E	Macrophage-stimulating Protein Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	277	0.23	Binding ≤ 10μM
ROS1-1-E	Proto-oncogene Tyrosine-protein Kinase ROS (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.29	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ALK_HUMAN	Q9UM73	ALK Tyrosine Kinase Receptor, Human	2.71	0.30	Binding ≤ 1μM
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	3.2	0.30	Binding ≤ 1μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	2.13	0.30	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	18.19	0.27	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	101.4	0.24	Binding ≤ 1μM
FGFR3_HUMAN	P22607	Fibroblast Growth Factor Receptor 3, Human	21.5	0.27	Binding ≤ 1μM
FAK1_HUMAN	Q05397	Focal Adhesion Kinase 1, Human	4.13	0.29	Binding ≤ 1μM
CCNE1_HUMAN	P24864	G1/S-specific Cyclin E1, Human	2.13	0.30	Binding ≤ 1μM
CCNE2_HUMAN	O96020	G1/S-specific Cyclin E2, Human	2.13	0.30	Binding ≤ 1μM
CCNB1_HUMAN	P14635	G2/mitotic-specific Cyclin B1, Human	3.2	0.30	Binding ≤ 1μM
CCNB2_HUMAN	O95067	G2/mitotic-specific Cyclin B2, Human	3.2	0.30	Binding ≤ 1μM
CCNB3_HUMAN	Q8WWL7	G2/mitotic-specific Cyclin B3, Human	3.2	0.30	Binding ≤ 1μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	2.73	0.30	Binding ≤ 1μM
MET_HUMAN	P08581	Hepatocyte Growth Factor Receptor, Human	193.5	0.23	Binding ≤ 1μM
IGF1R_HUMAN	P08069	Insulin-like Growth Factor I Receptor, Human	51.62	0.26	Binding ≤ 1μM
RON_HUMAN	Q04912	Macrophage-stimulating Protein Receptor, Human	277.1	0.23	Binding ≤ 1μM
NTRK2_HUMAN	Q16620	Neurotrophic Tyrosine Kinase Receptor Type 2, Human	1	0.32	Binding ≤ 1μM
ROS1_HUMAN	P08922	Proto-oncogene Tyrosine-protein Kinase ROS, Human	1	0.32	Binding ≤ 1μM
KS6B1_HUMAN	P23443	Ribosomal Protein S6 Kinase 1, Human	1	0.32	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	1	0.32	Binding ≤ 1μM
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	167.4	0.24	Binding ≤ 1μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	107.1	0.24	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	1	0.32	Binding ≤ 1μM
FLT3_HUMAN	P36888	Tyrosine-protein Kinase Receptor FLT3, Human	1	0.32	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	4.79	0.29	Binding ≤ 1μM
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	1	0.32	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	9.42	0.28	Binding ≤ 1μM
ALK_HUMAN	Q9UM73	ALK Tyrosine Kinase Receptor, Human	2.71	0.30	Binding ≤ 10μM
MK08_HUMAN	P45983	C-Jun N-terminal Kinase 1, Human	1592	0.20	Binding ≤ 10μM
CDK1_HUMAN	P06493	Cyclin-dependent Kinase 1, Human	3.2	0.30	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	2.13	0.30	Binding ≤ 10μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	18.19	0.27	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	101.4	0.24	Binding ≤ 10μM
FGFR3_HUMAN	P22607	Fibroblast Growth Factor Receptor 3, Human	21.5	0.27	Binding ≤ 10μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	3018	0.19	Binding ≤ 10μM
FAK1_HUMAN	Q05397	Focal Adhesion Kinase 1, Human	4.13	0.29	Binding ≤ 10μM
CCNE1_HUMAN	P24864	G1/S-specific Cyclin E1, Human	2.13	0.30	Binding ≤ 10μM
CCNE2_HUMAN	O96020	G1/S-specific Cyclin E2, Human	2.13	0.30	Binding ≤ 10μM
CCNB1_HUMAN	P14635	G2/mitotic-specific Cyclin B1, Human	3.2	0.30	Binding ≤ 10μM
CCNB2_HUMAN	O95067	G2/mitotic-specific Cyclin B2, Human	3.2	0.30	Binding ≤ 10μM
CCNB3_HUMAN	Q8WWL7	G2/mitotic-specific Cyclin B3, Human	3.2	0.30	Binding ≤ 10μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	2.73	0.30	Binding ≤ 10μM
MET_HUMAN	P08581	Hepatocyte Growth Factor Receptor, Human	193.5	0.23	Binding ≤ 10μM
IGF1R_HUMAN	P08069	Insulin-like Growth Factor I Receptor, Human	51.62	0.26	Binding ≤ 10μM
RON_HUMAN	Q04912	Macrophage-stimulating Protein Receptor, Human	277.1	0.23	Binding ≤ 10μM
NTRK2_HUMAN	Q16620	Neurotrophic Tyrosine Kinase Receptor Type 2, Human	1	0.32	Binding ≤ 10μM
ROS1_HUMAN	P08922	Proto-oncogene Tyrosine-protein Kinase ROS, Human	1	0.32	Binding ≤ 10μM
KS6B1_HUMAN	P23443	Ribosomal Protein S6 Kinase 1, Human	1	0.32	Binding ≤ 10μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	1	0.32	Binding ≤ 10μM
PLK1_HUMAN	P53350	Serine/threonine-protein Kinase PLK1, Human	167.4	0.24	Binding ≤ 10μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	107.1	0.24	Binding ≤ 10μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	1	0.32	Binding ≤ 10μM
FLT3_HUMAN	P36888	Tyrosine-protein Kinase Receptor FLT3, Human	1	0.32	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	4.79	0.29	Binding ≤ 10μM
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	1	0.32	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	9.42	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)	5.55	9.68	-19.33	5	9	0	123	572.975	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.55	9.85	-38.06	6	9	1	125	573.983	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 476957
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 = 476957 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": "476957"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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