ZINC 12

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	7000	0.56	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	5000	0.57	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)	2.94	1.05	-6.89	0	1	0	13	169.227	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	1.16	-24.66	1	1	1	14	170.235	1	↓ MOL2 SDF SMILES Flexibase

6659110

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z101865-1-O	Leishmania Chagasi (cluster #1 Of 1), Other	Other	450	0.40	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	2120	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)	2.92	5.07	-45.92	0	4	-1	61	319.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.56	-33.49	1	4	0	62	320.32	3	↓ MOL2 SDF SMILES Flexibase

1227811

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z101865-1-O	Leishmania Chagasi (cluster #1 Of 1), Other	Other	2990	0.37	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	4940	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)	3.47	5.56	-48.33	0	4	-1	61	362.228	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	6.05	-35.14	1	4	0	62	363.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	5.5	-10.36	1	4	0	59	363.236	3	↓ MOL2 SDF SMILES Flexibase

28962822

Analogs

34964616
52224411
52224964
52224968

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	2800	0.56	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	4.47	-20.46	0	4	0	48	207.62	2	↓ MOL2 SDF SMILES Flexibase

1553101

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	2000	0.57	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	4000	0.54	Functional ≤ 10μM
Z50466-2-O	Trypanosoma Cruzi (cluster #2 Of 8), Other	Other	5000	0.53	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	9000	0.50	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)	2.38	1.03	-13.88	0	2	0	29	183.21	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	1.15	-34.82	1	2	1	31	184.218	2	↓ MOL2 SDF SMILES Flexibase

32709485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Amodiaquine Amodiaquine

Find On: PubMed — Wikipedia — Google

Vendors

And 34 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	2400	0.31	Binding ≤ 10μM
CP2C8-1-E	Cytochrome P450 2C8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.31	ADME/T ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	6100	0.29	ADME/T ≤ 10μM
Z102013-2-O	Plasmodium Malariae (cluster #2 Of 2), Other	Other	22	0.43	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	9	0.45	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10	0.45	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	9	0.45	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	950	0.34	Functional ≤ 10μM
Z50459-8-O	Leishmania Donovani (cluster #8 Of 8), Other	Other	1400	0.33	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)	5.29	8.56	-80.64	4	4	2	51	357.885	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z50457-2-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 'Z50457-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50457-2-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": "Z50457-2-O",        
        "target.type": "F10"        

    });
</script>