ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80019-3-O	A-427 (Lung Carcinoma Cells) (cluster #3 Of 4), Other	Other	8000	0.59	Functional ≤ 10μM
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	8200	0.59	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	9000	0.59	Functional ≤ 10μM
Z80193-7-O	L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other	Other	4500	0.62	Functional ≤ 10μM
Z80224-13-O	MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other	Other	4500	0.62	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5900	0.61	Functional ≤ 10μM
Z80565-2-O	U-87 MG (Glioblastoma Cells) (cluster #2 Of 2), Other	Other	1420	0.68	Functional ≤ 10μM
Z80742-3-O	C6 (Glioma Cells) (cluster #3 Of 3), Other	Other	9300	0.59	Functional ≤ 10μM
Z80876-1-O	NCI-H125 (cluster #1 Of 1), Other	Other	9000	0.59	Functional ≤ 10μM
Z81184-4-O	LOX IMVI (Melanoma Cells) (cluster #4 Of 5), Other	Other	7000	0.60	Functional ≤ 10μM
Z81252-6-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other	Other	7400	0.60	Functional ≤ 10μM
Z81281-5-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #5 Of 5), Other	Other	5000	0.62	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)	1.67	2.01	-5.18	1	5	0	62	214.052	5	↓ MOL2 SDF SMILES Flexibase

1736111

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Otava (Virtual)
- 10017123

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80035-2-O	B16 (Melanoma Cells) (cluster #2 Of 7), Other	Other	6300	0.43	Functional ≤ 10μM
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	7200	0.42	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	5500	0.43	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	3000	0.45	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3000	0.45	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	6200	0.43	Functional ≤ 10μM
Z80224-13-O	MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other	Other	7300	0.42	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5300	0.43	Functional ≤ 10μM
Z81252-10-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other	Other	6100	0.43	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)	3.23	-2.34	-10.99	2	3	0	41	248.713	3	↓ MOL2 SDF SMILES Flexibase

27557720

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chemstep
- 29672

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-13-O	MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other	Other	10000	0.70	Functional ≤ 10μM
Z81017-3-O	WiDr (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	7000	0.72	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)	0.00	0.54	-18.11	1	4	0	56	139.158	1	↓ MOL2 SDF SMILES Flexibase

27557722

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chemstep
- 29672

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-13-O	MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other	Other	10000	0.70	Functional ≤ 10μM
Z81017-3-O	WiDr (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	7000	0.72	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)	0.00	0.53	-18.05	1	4	0	56	139.158	1	↓ MOL2 SDF SMILES Flexibase

28648654

Analogs

34963281
34963284
34963290

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224-13-O	MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other	Other	4900	0.50	Functional ≤ 10μM
Z81233-1-O	M21 (Melanoma Cells) (cluster #1 Of 2), Other	Other	8100	0.48	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)	2.46	5.17	-24.71	2	4	0	58	338.532	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80224-13-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z80224-13-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z80224-13-O&target.type=F10&filter.purchasability=purchasable

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', {
        "target.name": "Z80224-13-O",        
        "target.type": "F10"        

    });
</script>