ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

4214836

Analogs

44136166
3954552

Draw Identity 99% 90% 80% 70%

Popular Name: Amonafide Amonafide

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	7510	0.34	Functional ≤ 10μM
Z80156-10-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other	Other	1630	0.39	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	4670	0.36	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	625	0.41	Functional ≤ 10μM
Z80211-2-O	LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	3500	0.36	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	9000	0.34	Functional ≤ 10μM
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	2180	0.38	Functional ≤ 10μM
Z80362-3-O	P388 (Lymphoma Cells) (cluster #3 Of 8), Other	Other	4560	0.36	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	6380	0.35	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	4800	0.35	Functional ≤ 10μM
Z81017-2-O	WiDr (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	2200	0.38	Functional ≤ 10μM
Z81020-4-O	HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other	Other	6450	0.35	Functional ≤ 10μM
Z81024-2-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #2 Of 8), Other	Other	7800	0.34	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	680	0.41	Functional ≤ 10μM
Z81261-1-O	UACC-375 (cluster #1 Of 1), Other	Other	2031	0.38	Functional ≤ 10μM
Z81335-1-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	8800	0.34	Functional ≤ 10μM
Z81341-1-O	Tumor Cell Lines (cluster #1 Of 1), Other	Other	2106	0.38	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)	1.11	-0.46	-34.53	3	5	1	69	284.339	3	↓ 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 = Z81024-2-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 'Z81024-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z81024-2-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": "Z81024-2-O",        
        "target.type": "F10"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Vendors

AK Scientific

APIChem

Capot Chemical

NCI Diversity 3

Selleck Chemicals

Activity (Go SEA)

Physical Representations

Analogs

Vendors

eMolecules

Anward

Apexmol Building Blocks

APIChem

BioSynth

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results