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

5757732

Analogs

36532609
36532611
38495208
5053041
5053042

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Ryan Scientific
- 107-58806

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80021-3-O	A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other	Other	1	0.48	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	1	0.48	Functional ≤ 10μM
Z80099-1-O	COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	1	0.48	Functional ≤ 10μM
Z80186-4-O	K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other	Other	3	0.46	Functional ≤ 10μM
Z80214-2-O	M14 (Melanoma Cells) (cluster #2 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	1	0.48	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	1	0.48	Functional ≤ 10μM
Z80438-1-O	RXF 393 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	1	0.48	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	1	0.48	Functional ≤ 10μM
Z80570-1-O	UACC-62 (Melanoma Cells) (cluster #1 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z80640-1-O	786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	1	0.48	Functional ≤ 10μM
Z80682-6-O	A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other	Other	1	0.48	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	1	0.48	Functional ≤ 10μM
Z81245-4-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other	Other	1	0.48	Functional ≤ 10μM
Z81246-1-O	MDA-N (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	1	0.48	Functional ≤ 10μM
Z81280-3-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #3 Of 3), Other	Other	1	0.48	Functional ≤ 10μM
Z81283-2-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other	Other	1	0.48	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	1	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)	1.54	4.92	-12.41	1	7	0	95	366.41	5	↓ MOL2 SDF SMILES Flexibase

1543873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Vorinostat Vorinostat

Find On: PubMed — Wikipedia — Google

Vendors

And 26 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAH-1-B	Histone Deacetylase-like Amidohydrolase (cluster #1 Of 2), Bacterial	Bacteria	1300	0.43	Binding ≤ 10μM
B1WBY8-1-E	Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	72	0.53	Binding ≤ 10μM
HDA11-3-E	Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic	Eukaryotes	50	0.54	Binding ≤ 10μM
HDAC1-3-E	Histone Deacetylase 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDAC2-4-E	Histone Deacetylase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	921	0.44	Binding ≤ 10μM
HDAC3-2-E	Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDAC4-2-E	Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	50	0.54	Binding ≤ 10μM
HDAC6-2-E	Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	90	0.52	Binding ≤ 10μM
HDAC7-3-E	Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	820	0.45	Binding ≤ 10μM
HDAC9-3-E	Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic	Eukaryotes	65	0.53	Binding ≤ 10μM
NCOR2-1-E	Nuclear Receptor Corepressor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	34	0.55	Binding ≤ 10μM
Q5RJZ2-1-E	Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
Q7K6A1-1-E	Histone Deacetylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.52	Binding ≤ 10μM
Q94F81-1-E	Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.54	Binding ≤ 10μM
Q99P97-1-E	Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
Q9XYC7-1-E	Histone Deacetylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	59	0.53	Binding ≤ 10μM
Q9ZTP8-1-E	Histone Deacetylase HD1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.55	Binding ≤ 10μM
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	0.38	Functional ≤ 10μM
Q94F81-2-E	Histone Deacetylase HD2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	50	0.54	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	170	0.50	Functional ≤ 10μM
Z103205-2-O	A431 (cluster #2 Of 4), Other	Other	4200	0.40	Functional ≤ 10μM
Z103348-2-O	NCI-H2122 (cluster #2 Of 2), Other	Other	7500	0.38	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	820	0.45	Functional ≤ 10μM
Z50425-5-O	Plasmodium Falciparum (cluster #5 Of 22), Other	Other	800	0.45	Functional ≤ 10μM
Z80054-4-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #4 Of 4), Other	Other	8100	0.38	Functional ≤ 10μM
Z80064-7-O	CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other	Other	950	0.44	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	2120	0.42	Functional ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other	Other	1200	0.44	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	2400	0.41	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	2000	0.42	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	750	0.45	Functional ≤ 10μM
Z80224-6-O	MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other	Other	8500	0.37	Functional ≤ 10μM
Z80244-1-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #1 Of 7), Other	Other	5000	0.39	Functional ≤ 10μM
Z80322-1-O	NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other	Other	2500	0.41	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	6500	0.38	Functional ≤ 10μM
Z80418-9-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #9 Of 9), Other	Other	760	0.45	Functional ≤ 10μM
Z80475-2-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other	Other	2100	0.42	Functional ≤ 10μM
Z80493-3-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #3 Of 6), Other	Other	2500	0.41	Functional ≤ 10μM
Z80513-1-O	SQ20B (cluster #1 Of 1), Other	Other	3000	0.41	Functional ≤ 10μM
Z80514-1-O	St-4 (Stomach Carcinoma Cells) (cluster #1 Of 1), Other	Other	5200	0.39	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	868	0.45	Functional ≤ 10μM
Z80838-1-O	EOL1 (Eosinophilic Cells) (cluster #1 Of 1), Other	Other	1000	0.44	Functional ≤ 10μM
Z80857-1-O	Friend Leukemia Cell Line (cluster #1 Of 2), Other	Other	990	0.44	Functional ≤ 10μM
Z80874-3-O	CEM (T-cell Leukemia) (cluster #3 Of 7), Other	Other	1900	0.42	Functional ≤ 10μM
Z80877-1-O	NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #1 Of 2), Other	Other	7240	0.38	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	2060	0.42	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	900	0.45	Functional ≤ 10μM
Z81020-4-O	HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other	Other	9300	0.37	Functional ≤ 10μM
Z81024-2-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #2 Of 8), Other	Other	3448	0.40	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	2600	0.41	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	2300	0.42	Functional ≤ 10μM
Z81170-3-O	LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other	Other	580	0.46	Functional ≤ 10μM
Z81184-5-O	LOX IMVI (Melanoma Cells) (cluster #5 Of 5), Other	Other	1300	0.43	Functional ≤ 10μM
Z81245-4-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other	Other	1900	0.42	Functional ≤ 10μM
Z81247-6-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other	Other	460	0.47	Functional ≤ 10μM
Z81252-6-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other	Other	2200	0.42	Functional ≤ 10μM
Z81280-3-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #3 Of 3), Other	Other	3480	0.40	Functional ≤ 10μM
Z81281-4-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #4 Of 5), Other	Other	383	0.47	Functional ≤ 10μM
Z81283-1-O	NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	832	0.45	Functional ≤ 10μM
Z81331-1-O	SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other	Other	600	0.46	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3900	0.40	Functional ≤ 10μM
Z80957-2-O	HMEC (Microvascular Endothelial Cells) (cluster #2 Of 2), Other	Other	1300	0.43	ADME/T ≤ 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)	2.47	4.41	-18.87	3	5	0	78	264.325	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z81245-4-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 'Z81245-4-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z81245-4-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": "Z81245-4-O",        
        "target.type": "F10"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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