ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	3300	0.28	Functional ≤ 10μM
Z50459-5-O	Leishmania Donovani (cluster #5 Of 8), Other	Other	1900	0.30	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)	2.67	9.13	-12.02	5	9	0	128	365.397	8	↓ MOL2 SDF SMILES Flexibase

4455921

Analogs

842335

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-7-O	Plasmodium Falciparum (cluster #7 Of 22), Other	Other	5300	0.28	Functional ≤ 10μM
Z50459-5-O	Leishmania Donovani (cluster #5 Of 8), Other	Other	3600	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)	2.22	-8.09	-12.01	4	9	0	118	357.418	7	↓ MOL2 SDF SMILES Flexibase

35606207

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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	3200	0.35	Functional ≤ 10μM
Z50459-5-O	Leishmania Donovani (cluster #5 Of 8), Other	Other	470	0.40	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)	3.41	8.79	-8.61	1	4	0	51	310.788	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	9.33	-30.71	2	4	1	52	311.796	4	↓ MOL2 SDF SMILES Flexibase

108774

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3100	0.34	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	9800	0.30	Functional ≤ 10μM
Z50459-5-O	Leishmania Donovani (cluster #5 Of 8), Other	Other	500	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)	3.81	-1.56	-9.86	1	4	0	50	324.815	5	↓ MOL2 SDF SMILES Flexibase

108763

Analogs

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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	8100	0.38	Functional ≤ 10μM
Z50459-5-O	Leishmania Donovani (cluster #5 Of 8), Other	Other	530	0.46	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)	2.66	-2.45	-8.87	0	4	0	41	274.755	2	↓ MOL2 SDF SMILES Flexibase

6469901

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50459-5-O	Leishmania Donovani (cluster #5 Of 8), Other	Other	1100	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)	2.25	-1.78	-8.56	0	4	0	41	248.717	2	↓ MOL2 SDF SMILES Flexibase

20330769

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FPPS-1-E	Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	82	0.58	Binding ≤ 10μM
Q0GKD7-1-E	Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	0.56	Binding ≤ 10μM
Q197X6-1-E	Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	74	0.59	Binding ≤ 10μM
Q8WS26-1-E	Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.62	Binding ≤ 10μM
Z50418-6-O	Trypanosoma Brucei (cluster #6 Of 6), Other	Other	8600	0.42	Functional ≤ 10μM
Z50425-17-O	Plasmodium Falciparum (cluster #17 Of 22), Other	Other	1400	0.48	Functional ≤ 10μM
Z50459-5-O	Leishmania Donovani (cluster #5 Of 8), Other	Other	2300	0.46	Functional ≤ 10μM
Z50472-3-O	Toxoplasma Gondii (cluster #3 Of 4), Other	Other	490	0.52	Functional ≤ 10μM
Z50594-2-O	Mus Musculus (cluster #2 Of 9), Other	Other	300	0.54	Functional ≤ 10μM
Z50725-4-O	Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other	Other	8600	0.42	Functional ≤ 10μM
Z50759-2-O	Dictyostelium Discoideum (cluster #2 Of 2), Other	Other	3000	0.45	Functional ≤ 10μM
Z80954-2-O	HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other	Other	2400	0.46	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)	-2.23	-3.55	-231.08	2	8	-3	157	280.089	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.23	-2.31	-381.96	1	8	-4	159	279.081	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.23	-4.53	-107.38	3	8	-2	154	281.097	4	↓ MOL2 SDF SMILES Flexibase

2022399

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TRXR2-1-E	Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.42	Binding ≤ 10μM
Z50459-5-O	Leishmania Donovani (cluster #5 Of 8), Other	Other	1300	0.48	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)	3.29	7.16	-5.16	0	6	0	92	270.55	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50459-5-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 'Z50459-5-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50459-5-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": "Z50459-5-O",        
        "target.type": "F10"        

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