ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66065896

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
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	6070	0.23	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	3640	0.24	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	5100	0.23	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	4020	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	4020	0.24	Functional ≤ 10μM
Z80482	Z80482	SK-MEL-2 (Melanoma Cells)	6070	0.23	Functional ≤ 10μM
Z80493	Z80493	SK-OV-3 (Ovarian Carcinoma Cells)	3640	0.24	Functional ≤ 10μM
Z80600	Z80600	XF498 (Glioma Cells)	5100	0.23	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)	7.54	14.29	-5.85	0	2	0	26	438.696	2	↓ MOL2 SDF SMILES Flexibase

66065897

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
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	6070	0.23	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	3640	0.24	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	5100	0.23	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	4020	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	4020	0.24	Functional ≤ 10μM
Z80482	Z80482	SK-MEL-2 (Melanoma Cells)	6070	0.23	Functional ≤ 10μM
Z80493	Z80493	SK-OV-3 (Ovarian Carcinoma Cells)	3640	0.24	Functional ≤ 10μM
Z80600	Z80600	XF498 (Glioma Cells)	5100	0.23	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)	7.54	14.05	-5.94	0	2	0	26	438.696	2	↓ MOL2 SDF SMILES Flexibase

66066571

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
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	4730	0.23	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	3820	0.24	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	5810	0.23	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	4290	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	4290	0.23	Functional ≤ 10μM
Z80482	Z80482	SK-MEL-2 (Melanoma Cells)	4730	0.23	Functional ≤ 10μM
Z80493	Z80493	SK-OV-3 (Ovarian Carcinoma Cells)	3820	0.24	Functional ≤ 10μM
Z80600	Z80600	XF498 (Glioma Cells)	5810	0.23	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)	7.54	14.28	-6.02	0	2	0	26	438.696	2	↓ MOL2 SDF SMILES Flexibase

66066572

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
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	4730	0.23	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	3820	0.24	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	5810	0.23	Functional ≤ 10μM
Z80682-3-O	A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other	Other	4290	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	4290	0.23	Functional ≤ 10μM
Z80482	Z80482	SK-MEL-2 (Melanoma Cells)	4730	0.23	Functional ≤ 10μM
Z80493	Z80493	SK-OV-3 (Ovarian Carcinoma Cells)	3820	0.24	Functional ≤ 10μM
Z80600	Z80600	XF498 (Glioma Cells)	5810	0.23	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)	7.54	14.08	-5.9	0	2	0	26	438.696	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 349968
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 = 349968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=349968&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": "349968"        

    });
</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

Permalink

Embed Link to Results