ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103176-2-O	Entamoeba Invadens (cluster #2 Of 2), Other	Other	3000	0.64	Functional ≤ 10μM
Z50422-2-O	Entamoeba Histolytica (cluster #2 Of 5), Other	Other	771	0.71	Functional ≤ 10μM
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	720	0.72	Functional ≤ 10μM
Z50468-1-O	Giardia Intestinalis (cluster #1 Of 4), Other	Other	5360	0.61	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)	-0.47	2.66	-8.36	1	6	0	84	171.156	3	↓ MOL2 SDF SMILES Flexibase

5924265

Analogs

5329781
4578540

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-2-O	Entamoeba Histolytica (cluster #2 Of 5), Other	Other	1229	0.46	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	6190	0.41	Functional ≤ 10μM
Z50467-1-O	Trichomonas Vaginalis (cluster #1 Of 3), Other	Other	211	0.52	Functional ≤ 10μM
Z50468-1-O	Giardia Intestinalis (cluster #1 Of 4), Other	Other	716	0.48	Functional ≤ 10μM
Z50473-1-O	Plasmodium Berghei (cluster #1 Of 5), Other	Other	5240	0.41	Functional ≤ 10μM
Z50606-1-O	Hepatitis B Virus (cluster #1 Of 3), Other	Other	460	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)	2.45	4.5	-15.06	2	7	0	108	265.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.5	-53.82	1	7	-1	111	264.242	3	↓ MOL2 SDF SMILES Flexibase

17024254

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-2-O	Entamoeba Histolytica (cluster #2 Of 5), Other	Other	6180	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)	3.47	8.05	-9	2	3	0	36	297.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	7.7	-41.72	1	3	-1	37	296.347	4	↓ MOL2 SDF SMILES Flexibase

88446

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-2-O	Entamoeba Histolytica (cluster #2 Of 5), Other	Other	3960	0.38	Functional ≤ 10μM
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	7980	0.36	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)	0.67	0.11	-21.36	1	7	0	92	274.28	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	0.27	-42.52	2	7	1	93	275.288	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50422-2-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 'Z50422-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50422-2-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": "Z50422-2-O",        
        "target.type": "F10"        

    });
</script>