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

1539879

Analogs

13558395

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Vendors

And 6 More

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	8000	0.42	Functional ≤ 10μM
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	7600	0.42	Functional ≤ 10μM
Z80096-2-O	CHO-TAX 5-6 (cluster #2 Of 2), Other	Other	3100	0.45	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	9100	0.42	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	3600	0.45	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3300	0.45	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	4100	0.44	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5200	0.44	Functional ≤ 10μM
Z80532-3-O	T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other	Other	6300	0.43	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	6200	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)	3.76	-1.33	-9.94	2	3	0	41	254.761	4	↓ MOL2 SDF SMILES Flexibase

1736111

Analogs

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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

1699664

Analogs

1704141

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Vendors

NCI Plated 2007
- 107545
Otava (Virtual)
- 10017083

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	6400	0.48	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	6400	0.48	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	2500	0.52	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	2700	0.52	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3200	0.51	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5200	0.49	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	5000	0.49	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)	2.97	-2.01	-10.08	2	3	0	41	226.707	4	↓ MOL2 SDF SMILES Flexibase

27759838

Analogs

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Vendors

Otava (Virtual)
- 10017158

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	10000	0.47	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	8800	0.47	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	8800	0.47	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	8600	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)	2.88	4.75	-13.93	2	3	0	41	226.707	3	↓ MOL2 SDF SMILES Flexibase

27757740

Analogs

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Vendors

Otava (Virtual)
- 9033141

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	8700	0.47	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	5400	0.49	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	3500	0.51	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3800	0.51	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3500	0.51	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	4200	0.50	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	7200	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)	2.88	4.75	-14.02	2	3	0	41	226.707	3	↓ MOL2 SDF SMILES Flexibase

1699666

Analogs

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Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	10000	0.50	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	9000	0.50	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	4600	0.53	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	8100	0.51	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	10000	0.50	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	10000	0.50	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)	2.86	-3.22	-9.82	2	3	0	41	277.549	3	↓ MOL2 SDF SMILES Flexibase

1708101

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	9100	0.50	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	9600	0.50	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)	2.73	-2.61	-9.88	2	3	0	41	233.098	3	↓ MOL2 SDF SMILES Flexibase

27747733

Analogs

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Vendors

Otava (Virtual)
- 10016986

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	10000	0.41	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	10000	0.41	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	10000	0.41	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)	3.92	6.41	-13.57	2	3	0	41	254.761	6	↓ MOL2 SDF SMILES Flexibase

13558395

Analogs

1539879

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Vendors

Otava (Virtual)
- 10016974

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	4700	0.47	Functional ≤ 10μM
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	3200	0.48	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	5000	0.46	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	1900	0.50	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	2000	0.50	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	1000	0.53	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	4700	0.47	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	2100	0.50	Functional ≤ 10μM
Z80532-3-O	T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other	Other	3600	0.48	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	2500	0.49	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)	3.56	5.37	-9.95	2	3	0	41	240.734	4	↓ MOL2 SDF SMILES Flexibase

6716462

Analogs

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Vendors

Otava (Virtual)
- 10017171

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80088-3-O	CHO (Ovarian Cells) (cluster #3 Of 4), Other	Other	4800	0.53	Functional ≤ 10μM
Z80096-2-O	CHO-TAX 5-6 (cluster #2 Of 2), Other	Other	6100	0.52	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	6000	0.52	Functional ≤ 10μM
Z80186-11-O	K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other	Other	6200	0.52	Functional ≤ 10μM
Z80193-10-O	L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other	Other	3800	0.54	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	5400	0.53	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	5400	0.53	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	5700	0.52	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)	3.13	-3.3	-9.58	2	3	0	41	324.549	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80186-11-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 'Z80186-11-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z80186-11-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": "Z80186-11-O",        
        "target.type": "F10"        

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