ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22716320

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)	4.22	11.8	-17.5	2	7	0	74	479.584	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	14.07	-59.35	3	7	1	75	480.592	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	14.52	-100.64	4	7	2	76	481.6	4	↓ MOL2 SDF SMILES Flexibase

22716323

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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)	4.22	11.76	-16.18	2	7	0	74	479.584	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	14.09	-56.53	3	7	1	75	480.592	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	14.53	-97.16	4	7	2	76	481.6	4	↓ MOL2 SDF SMILES Flexibase

4737035

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Popular Name: ethyl ethyl

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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)	5.25	15.77	-9.63	1	5	0	56	413.452	5	↓ MOL2 SDF SMILES Flexibase

4737036

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Popular Name: ethyl ethyl

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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)	5.25	15.76	-9.58	1	5	0	56	413.452	5	↓ MOL2 SDF SMILES Flexibase

4737142

Analogs

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Popular Name: ethyl ethyl

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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)	5.40	1.75	-12.48	1	7	0	74	421.497	8	↓ MOL2 SDF SMILES Flexibase

4737143

Analogs

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Popular Name: ethyl ethyl

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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)	5.40	1.76	-13.2	1	7	0	74	421.497	8	↓ MOL2 SDF SMILES Flexibase

64755258

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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	3000	0.25	Binding ≤ 10μM
Z81034-1-O	A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other	Other	3050	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	3000	0.25	Binding ≤ 10μM
Z81034	Z81034	A2780 (Ovarian Carcinoma Cells)	3050	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)	4.08	12.46	-39.72	3	9	1	119	416.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	11.99	-15.93	2	9	0	118	415.409	4	↓ MOL2 SDF SMILES Flexibase

64755260

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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	3000	0.25	Binding ≤ 10μM
Z81034-1-O	A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other	Other	3050	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	3000	0.25	Binding ≤ 10μM
Z81034	Z81034	A2780 (Ovarian Carcinoma Cells)	3050	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)	4.08	12.94	-39.08	3	9	1	119	416.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	12.48	-15.83	2	9	0	118	415.409	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 112333
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 = 112333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=112333&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": "112333"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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