ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-1-O	Entamoeba Histolytica (cluster #1 Of 5), Other	Other	504	0.42	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	3800	0.36	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	6180	0.35	Functional ≤ 10μM
Z50467-1-O	Trichomonas Vaginalis (cluster #1 Of 3), Other	Other	68	0.48	Functional ≤ 10μM
Z50468-1-O	Giardia Intestinalis (cluster #1 Of 4), Other	Other	1214	0.39	Functional ≤ 10μM
Z50473-1-O	Plasmodium Berghei (cluster #1 Of 5), Other	Other	3890	0.36	Functional ≤ 10μM
Z50606-1-O	Hepatitis B Virus (cluster #1 Of 3), Other	Other	590	0.42	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)	2.02	7.98	-18.51	1	8	0	114	307.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	6.55	-43.57	0	8	-1	120	306.279	5	↓ MOL2 SDF SMILES Flexibase

2079

Analogs

4777954

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Popular Name: LS-146796 LS-146796

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Vendors

American Custom Chemicals Corp.
- NEW0111677
- API0012511
Chembo Pharma
- KB-270776

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	27	0.53	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	9000	0.35	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)	1.27	-3.82	-72.78	8	4	2	103	266.348	4	↓ MOL2 SDF SMILES Flexibase

5924265

Analogs

5329781
4578540

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Vendors

And 8 More

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

1535009

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50417-3-O	Leishmania Infantum (cluster #3 Of 4), Other	Other	7800	0.29	Functional ≤ 10μM
Z50458-4-O	Leishmania Braziliensis (cluster #4 Of 4), Other	Other	9500	0.28	Functional ≤ 10μM
Z50459-8-O	Leishmania Donovani (cluster #8 Of 8), Other	Other	9500	0.28	Functional ≤ 10μM
Z50460-4-O	Leishmania Major (cluster #4 Of 4), Other	Other	4300	0.30	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	9500	0.28	Functional ≤ 10μM
Z50462-1-O	Leishmania Tropica (cluster #1 Of 1), Other	Other	9500	0.28	Functional ≤ 10μM
Z50717-1-O	Leishmania Sp. (cluster #1 Of 1), Other	Other	5700	0.29	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)	4.77	0.65	-37.65	2	4	1	38	344.523	11	↓ MOL2 SDF SMILES Flexibase

5632178

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Scientific Exchange (make on demand)
- K-059337

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-1-O	Entamoeba Histolytica (cluster #1 Of 5), Other	Other	3515	0.31	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	1350	0.33	Functional ≤ 10μM
Z50466-7-O	Trypanosoma Cruzi (cluster #7 Of 8), Other	Other	4890	0.30	Functional ≤ 10μM
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	842	0.34	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	297	0.37	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	2420	0.31	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)	3.37	10.29	-18.57	1	8	0	114	357.347	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50461-2-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 'Z50461-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50461-2-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": "Z50461-2-O",        
        "target.type": "F10"        

    });
</script>