ZINC 12

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)	0.46	3.94	-15.09	4	7	0	117	239.26	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	3.56	-46.19	3	7	-1	116	238.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	3.98	-12.73	4	7	0	117	239.26	2	↓ MOL2 SDF SMILES Flexibase

382838

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50459-3-O	Leishmania Donovani (cluster #3 Of 8), Other	Other	6400	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)	1.70	-0.89	-55.01	2	6	-1	100	288.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	0.07	-18.44	3	6	0	101	289.316	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	-0.07	-62.16	4	6	1	103	290.324	2	↓ MOL2 SDF SMILES Flexibase

754839

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50459-3-O	Leishmania Donovani (cluster #3 Of 8), Other	Other	300	0.34	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)	2.56	0.68	-19.87	4	7	0	116	384.413	5	↓ MOL2 SDF SMILES Flexibase

61027

Analogs

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Vendors

And 2 More

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	8600	0.44	Functional ≤ 10μM
Z50459-3-O	Leishmania Donovani (cluster #3 Of 8), Other	Other	8000	0.45	Functional ≤ 10μM
Z50725-2-O	Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other	Other	5700	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)	-0.53	-0.95	-6.21	0	7	0	87	236.26	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50459-3-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 'Z50459-3-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50459-3-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": "Z50459-3-O",        
        "target.type": "F10"        

    });
</script>