ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

3978827

Analogs

3978828
3978829
4273370
4273371
4273372

Draw Identity 99% 90% 80% 70%

Popular Name: Ursolic acid Ursolic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 19 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1-2-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1900	0.24	Binding ≤ 10μM
DPOLB-2-E	DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic	Eukaryotes	8500	0.22	Binding ≤ 10μM
PA21B-3-E	Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic	Eukaryotes	2900	0.23	Binding ≤ 10μM
PA2A-1-E	Phospholipase A2 Isozyme PLA-A (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
PA2GA-3-E	Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
PA2GD-2-E	Group IID Secretory Phospholipase A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
PA2GE-2-E	Group IIE Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
PA2GF-2-E	Group IIF Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
PTN1-3-E	Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic	Eukaryotes	3900	0.23	Binding ≤ 10μM
PTN2-2-E	T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic	Eukaryotes	6700	0.22	Binding ≤ 10μM
PYGM-1-E	Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	0.21	Binding ≤ 10μM
Q7T3S7-1-E	Phospholipase A2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1430	0.25	Functional ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z50418-4-O	Trypanosoma Brucei (cluster #4 Of 6), Other	Other	4000	0.23	Functional ≤ 10μM
Z50420-3-O	Trypanosoma Brucei Brucei (cluster #3 Of 7), Other	Other	2200	0.24	Functional ≤ 10μM
Z50466-5-O	Trypanosoma Cruzi (cluster #5 Of 8), Other	Other	4000	0.23	Functional ≤ 10μM
Z50472-2-O	Toxoplasma Gondii (cluster #2 Of 4), Other	Other	1000	0.25	Functional ≤ 10μM
Z50607-8-O	Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other	Other	1800	0.24	Functional ≤ 10μM
Z80897-2-O	H9 (T-lymphoid Cells) (cluster #2 Of 2), Other	Other	4400	0.23	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)	6.79	12.05	-49.78	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.79	10.29	-5.45	2	3	0	58	456.711	1	↓ MOL2 SDF SMILES Flexibase

3995575

Analogs

5855933
34599078
1481864
2008786
3872987

Draw Identity 99% 90% 80% 70%

Popular Name: Kainic Acid Kainic Acid

Find On: PubMed — Wikipedia — Google

Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-6-E	Adenosine Receptor A3 (cluster #6 Of 6), Eukaryotic	Eukaryotes	77	0.66	Binding ≤ 10μM
GRIA1-3-E	Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	7500	0.48	Binding ≤ 10μM
GRIA2-3-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	6000	0.49	Binding ≤ 10μM
GRIA3-3-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #3 Of 4), Eukaryotic	Eukaryotes	6000	0.49	Binding ≤ 10μM
GRIA4-3-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #3 Of 5), Eukaryotic	Eukaryotes	1714	0.54	Binding ≤ 10μM
GRIK1-3-E	Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	177	0.63	Binding ≤ 10μM
GRIK2-2-E	Glutamate Receptor Ionotropic Kainate 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	53	0.68	Binding ≤ 10μM
GRIK3-2-E	Glutamate Receptor Ionotropic Kainate 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	10	0.75	Binding ≤ 10μM
GRIK4-2-E	Glutamate Receptor Ionotropic Kainate 4 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	0.76	Binding ≤ 10μM
GRIK5-2-E	Glutamate Receptor Ionotropic Kainate 5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	0.76	Binding ≤ 10μM
GRIA1-3-E	Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	7510	0.48	Functional ≤ 10μM
GRIK2-2-E	Glutamate Receptor Ionotropic Kainate 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	700	0.57	Functional ≤ 10μM
Z50597-4-O	Rattus Norvegicus (cluster #4 Of 5), Other	Other	18	0.72	Binding ≤ 10μM
Z50466-5-O	Trypanosoma Cruzi (cluster #5 Of 8), Other	Other	3000	0.52	Functional ≤ 10μM
Z50597-6-O	Rattus Norvegicus (cluster #6 Of 12), Other	Other	3700	0.51	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)	-0.81	5.21	-88.22	2	5	-1	97	212.225	4	↓ MOL2 SDF SMILES Flexibase

3872170

Analogs

4073970
4536598
8579261
11592912
11592913

Draw Identity 99% 90% 80% 70%

Popular Name: CYCLOHEXIMIDE CYCLOHEXIMIDE

Find On: PubMed — Wikipedia — Google

Vendors

And 38 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.38	Binding ≤ 10μM
Z50347-2-O	Saccharomyces Cerevisiae (cluster #2 Of 3), Other	Other	88	0.49	Functional ≤ 10μM
Z50425-4-O	Plasmodium Falciparum (cluster #4 Of 22), Other	Other	200	0.47	Functional ≤ 10μM
Z50466-5-O	Trypanosoma Cruzi (cluster #5 Of 8), Other	Other	400	0.45	Functional ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	930	0.42	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	5000	0.37	Functional ≤ 10μM
Z80026-2-O	AGS (Gastric Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	3600	0.38	Functional ≤ 10μM
Z80224-6-O	MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other	Other	1500	0.41	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	3500	0.38	Functional ≤ 10μM
Z80485-2-O	SK-MEL-28 (Melanoma Cells) (cluster #2 Of 6), Other	Other	1000	0.42	Functional ≤ 10μM
Z80490-1-O	SK-MES-1 (cluster #1 Of 4), Other	Other	2700	0.39	Functional ≤ 10μM
Z80583-3-O	Vero (Kidney Cells) (cluster #3 Of 7), Other	Other	530	0.44	Functional ≤ 10μM
Z80653-1-O	9L (Glioma Cells) (cluster #1 Of 2), Other	Other	200	0.47	Functional ≤ 10μM
Z80874-4-O	CEM (T-cell Leukemia) (cluster #4 Of 7), Other	Other	80	0.50	Functional ≤ 10μM
Z81020-4-O	HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other	Other	2500	0.39	Functional ≤ 10μM
Z81072-7-O	Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other	Other	930	0.42	Functional ≤ 10μM
Z81170-3-O	LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other	Other	1200	0.41	Functional ≤ 10μM
Z81247-6-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other	Other	533	0.44	Functional ≤ 10μM
Z81252-4-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other	Other	1200	0.41	Functional ≤ 10μM
Z80005-2-O	3T3 (Fibroblast Cells) (cluster #2 Of 2), Other	Other	912	0.42	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)	0.76	3.22	-17	2	5	0	83	281.352	3	↓ MOL2 SDF SMILES Flexibase

1531790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Lapachone beta-Lapachone

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
KD4DL-1-E	Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic	Eukaryotes	3550	0.42	Binding ≤ 10μM
Z101879-1-O	Leptomonas Seymouri (cluster #1 Of 1), Other	Other	400	0.50	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.40	Functional ≤ 10μM
Z50466-5-O	Trypanosoma Cruzi (cluster #5 Of 8), Other	Other	210	0.52	Functional ≤ 10μM
Z80002-2-O	1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	800	0.47	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	7	0.63	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	1650	0.45	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	9960	0.39	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	1130	0.46	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	4210	0.42	Functional ≤ 10μM
Z80980-1-O	HOS (Osteosarcoma Cells) (cluster #1 Of 2), Other	Other	1400	0.46	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	1800	0.45	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	250	0.51	Functional ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other	Other	2100	0.44	ADME/T ≤ 10μM
Z80156-4-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 4), Other	Other	270	0.51	ADME/T ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	700	0.48	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)	2.95	8.03	-10.63	0	3	0	43	242.274	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50466-5-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 'Z50466-5-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50466-5-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": "Z50466-5-O",        
        "target.type": "F10"        

    });
</script>