ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66122756

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	7110	0.33	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	3630	0.35	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	5040	0.34	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	2810	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2510	0.36	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	450	0.40	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	2810	0.35	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	3630	0.35	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)	-0.70	5.31	-30.92	2	8	1	92	309.346	8	↓ MOL2 SDF SMILES Flexibase

66122759

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	240	0.39	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	8580	0.30	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	4470	0.31	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	2400	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2500	0.33	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	240	0.39	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	2400	0.33	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	8580	0.30	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)	-1.05	5.99	-33.74	2	8	1	92	329.336	6	↓ MOL2 SDF SMILES Flexibase

66122760

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	6690	0.29	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	4140	0.30	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	3130	0.31	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	220	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	220	0.37	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	250	0.37	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	220	0.37	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	4140	0.30	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)	-0.69	6.82	-33.09	2	8	1	92	343.363	6	↓ MOL2 SDF SMILES Flexibase

66122762

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	6690	0.29	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	4140	0.30	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	3130	0.31	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	220	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	220	0.37	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	250	0.37	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	220	0.37	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	4140	0.30	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)	-0.69	7.15	-33.54	2	8	1	92	343.363	6	↓ MOL2 SDF SMILES Flexibase

66124166

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	7800	0.45	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	7510	0.45	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	7450	0.45	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	9070	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2770	0.49	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	3790	0.47	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	1580	0.51	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	4270	0.47	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)	-2.68	2.68	-30.16	2	7	1	82	223.212	3	↓ MOL2 SDF SMILES Flexibase

66124167

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
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	4990	0.44	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	7400	0.42	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	4090	0.44	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	2800	0.46	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	4090	0.44	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	4990	0.44	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	2800	0.46	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	7400	0.42	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)	-2.30	3.66	-30.35	2	7	1	82	237.239	4	↓ MOL2 SDF SMILES Flexibase

66124172

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-10-O	K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other	Other	3890	0.42	Functional ≤ 10μM
Z80390-10-O	PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other	Other	7400	0.40	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	7460	0.40	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	1950	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	3740	0.42	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	3890	0.42	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	1950	0.44	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	7400	0.40	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)	-1.80	4.46	-30.3	2	7	1	82	251.266	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 471247
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 = 471247 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471247&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": "471247"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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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