ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50420-4-O	Trypanosoma Brucei Brucei (cluster #4 Of 7), Other	Other	1260	0.75	Functional ≤ 10μM
Z50725-2-O	Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other	Other	680	0.78	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)	1.70	1.04	-12.19	1	6	0	92	156.097	2	↓ MOL2 SDF SMILES Flexibase

26213

Analogs

1758871

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Vendors

Toronto Research Chemicals
- F863600

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.38	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.38	Binding ≤ 10μM
Z50420-4-O	Trypanosoma Brucei Brucei (cluster #4 Of 7), Other	Other	7	0.50	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	16	0.47	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	16	0.47	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	6400	0.32	Functional ≤ 10μM
Z50466-7-O	Trypanosoma Cruzi (cluster #7 Of 8), Other	Other	6400	0.32	Functional ≤ 10μM
Z50468-4-O	Giardia Intestinalis (cluster #4 Of 4), Other	Other	440	0.39	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	5	0.51	Functional ≤ 10μM
Z50725-1-O	Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other	Other	4500	0.33	Functional ≤ 10μM
Z80035-5-O	B16 (Melanoma Cells) (cluster #5 Of 7), Other	Other	9200	0.31	Functional ≤ 10μM
Z81135-4-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other	Other	6400	0.32	Functional ≤ 10μM
Z81135-1-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other	Other	6700	0.31	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)	1.57	5.7	-76.45	8	5	2	116	306.369	4	↓ MOL2 SDF SMILES Flexibase

542

Analogs

968362
5735828
7997825

Draw Identity 99% 90% 80% 70%

Popular Name: Nifurtimox Nifurtimox

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	4300	0.40	Functional ≤ 10μM
Z50420-4-O	Trypanosoma Brucei Brucei (cluster #4 Of 7), Other	Other	6000	0.38	Functional ≤ 10μM
Z50466-7-O	Trypanosoma Cruzi (cluster #7 Of 8), Other	Other	9500	0.37	Functional ≤ 10μM
Z50691-1-O	Trypanosoma Brucei Gambiense (cluster #1 Of 1), Other	Other	260	0.49	Functional ≤ 10μM
Z50725-2-O	Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other	Other	2000	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)	0.71	1.85	-30.01	0	8	0	109	287.297	3	↓ MOL2 SDF SMILES Flexibase

968362

Analogs

5735828
7997825
542

Draw Identity 99% 90% 80% 70%

Popular Name: Nifurtimox Nifurtimox

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	4300	0.40	Functional ≤ 10μM
Z50420-4-O	Trypanosoma Brucei Brucei (cluster #4 Of 7), Other	Other	6000	0.38	Functional ≤ 10μM
Z50466-7-O	Trypanosoma Cruzi (cluster #7 Of 8), Other	Other	9500	0.37	Functional ≤ 10μM
Z50691-1-O	Trypanosoma Brucei Gambiense (cluster #1 Of 1), Other	Other	260	0.49	Functional ≤ 10μM
Z50725-2-O	Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other	Other	2000	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)	0.71	1.85	-29.86	0	8	0	109	287.297	3	↓ MOL2 SDF SMILES Flexibase

103124

Analogs

39173

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Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50420-4-O	Trypanosoma Brucei Brucei (cluster #4 Of 7), Other	Other	1500	0.41	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)	4.07	0.7	-8.71	1	5	0	74	311.124	3	↓ MOL2 SDF SMILES Flexibase

103118

Analogs

1209669
5749564
8424193

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Vendors

And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50420-4-O	Trypanosoma Brucei Brucei (cluster #4 Of 7), Other	Other	7700	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)	3.84	1.17	-8.86	1	5	0	74	290.706	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50420-4-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 'Z50420-4-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50420-4-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": "Z50420-4-O",        
        "target.type": "F10"        

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