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

64540155

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	44	0.29	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	35	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	44	0.29	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	44	0.29	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	35	0.29	Functional ≤ 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)	4.23	11.06	-55.21	4	8	1	95	503.652	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	8.71	-12.83	3	8	0	93	502.644	6	↓ MOL2 SDF SMILES Flexibase

64540283

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	25	0.27	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	150	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	25	0.27	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	25	0.27	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	150	0.24	Functional ≤ 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)	3.24	7.4	-19.66	3	10	0	112	560.68	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	9.8	-57.43	4	10	1	113	561.688	8	↓ MOL2 SDF SMILES Flexibase

64540285

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.26	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	37	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	18	0.26	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	18	0.26	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	37	0.25	Functional ≤ 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)	3.28	9.62	-58.15	4	10	1	107	574.731	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	7.28	-15.98	3	10	0	106	573.723	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	12.06	-105.52	5	10	2	108	575.739	8	↓ MOL2 SDF SMILES Flexibase

64540998

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	48	0.26	Binding ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	90	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	48	0.26	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	48	0.26	Binding ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	90	0.25	Functional ≤ 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)	5.00	13.84	-57.71	4	8	1	95	551.696	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	11.5	-15.14	3	8	0	93	550.688	7	↓ MOL2 SDF SMILES Flexibase

64548648

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AURKA-1-E	Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	105	0.30	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	105	0.30	Binding ≤ 1μM
AURKA_HUMAN	O14965	Serine/threonine-protein Kinase Aurora-A, Human	105	0.30	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)	3.52	9.67	-56.47	4	8	1	95	461.571	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.34	-14.22	3	8	0	93	460.563	5	↓ MOL2 SDF SMILES Flexibase

40448355

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)	1.06	1.83	-6.74	3	5	0	81	197.219	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	2.04	-32.61	4	5	1	82	198.227	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366768
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 = 366768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366768&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": "366768"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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