ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66066131

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
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4000	0.24	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	9000	0.23	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	2100	0.26	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	1600	0.26	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	2500	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	1600	0.26	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	4000	0.24	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	2500	0.25	Functional ≤ 10μM
Z80354	Z80354	OVCAR-3 (Ovarian Adenocarcinoma Cells)	9000	0.23	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	2100	0.26	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)	2.91	13	-37.71	1	8	1	89	417.424	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	13.47	-116.26	2	8	2	90	418.432	5	↓ MOL2 SDF SMILES Flexibase

66066636

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	7500	0.22	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	4800	0.23	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	2500	0.25	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	4010	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2500	0.25	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	7500	0.22	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	4010	0.24	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	4800	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)	2.80	12.23	-36.69	1	9	1	98	429.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	12.7	-114.36	2	9	2	99	430.468	6	↓ MOL2 SDF SMILES Flexibase

66073892

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
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5700	0.18	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	5200	0.18	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	4300	0.18	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	2700	0.19	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	3300	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2700	0.19	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	5700	0.18	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	3300	0.19	Functional ≤ 10μM
Z80354	Z80354	OVCAR-3 (Ovarian Adenocarcinoma Cells)	5200	0.18	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	4300	0.18	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)	4.87	16.34	-43.94	1	12	1	144	550.555	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	16.82	-129.07	2	12	2	145	551.563	8	↓ MOL2 SDF SMILES Flexibase

66073893

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
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	7000	0.24	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	5000	0.25	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	4050	0.25	Functional ≤ 10μM
Z80682-11-O	A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other	Other	1700	0.27	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	2300	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	1700	0.27	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	7000	0.24	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	2300	0.26	Functional ≤ 10μM
Z80354	Z80354	OVCAR-3 (Ovarian Adenocarcinoma Cells)	5000	0.25	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	4050	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)	2.74	12.93	-35.29	1	8	1	89	399.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	13.4	-112.65	2	8	2	90	400.442	5	↓ MOL2 SDF SMILES Flexibase

66073894

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
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	6000	0.23	Functional ≤ 10μM
Z80354-4-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	5100	0.23	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	2500	0.25	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	1500	0.25	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	2600	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	1500	0.25	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	6000	0.23	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	2600	0.24	Functional ≤ 10μM
Z80354	Z80354	OVCAR-3 (Ovarian Adenocarcinoma Cells)	5100	0.23	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	2500	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)	2.78	12.23	-37.95	1	9	1	98	429.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	12.7	-115.15	2	9	2	99	430.468	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 466036
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 = 466036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=466036&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": "466036"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results