ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATB-3-E	Cathepsin B (cluster #3 Of 6), Eukaryotic	Eukaryotes	8600	0.79	Binding ≤ 10μM
CATL1-2-E	Cathepsin L (cluster #2 Of 5), Eukaryotic	Eukaryotes	9300	0.78	Binding ≤ 10μM
Q95PM0-3-E	Rhodesain (cluster #3 Of 3), Eukaryotic	Eukaryotes	5310	0.82	Binding ≤ 10μM
TRPA1-5-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 5), Eukaryotic	Eukaryotes	1320	0.91	Binding ≤ 10μM
Z50425-19-O	Plasmodium Falciparum (cluster #19 Of 22), Other	Other	5210	0.82	Functional ≤ 10μM
Z80156-11-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #11 Of 12), Other	Other	5500	0.82	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)	2.06	-0.02	-9.12	0	1	0	17	162.279	5	↓ MOL2 SDF SMILES Flexibase

4097409

Analogs

1530846

Draw Identity 99% 90% 80% 70%

Popular Name: Allicin Allicin

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
CATB-3-E	Cathepsin B (cluster #3 Of 6), Eukaryotic	Eukaryotes	8600	0.79	Binding ≤ 10μM
CATL1-2-E	Cathepsin L (cluster #2 Of 5), Eukaryotic	Eukaryotes	9300	0.78	Binding ≤ 10μM
Q95PM0-3-E	Rhodesain (cluster #3 Of 3), Eukaryotic	Eukaryotes	5310	0.82	Binding ≤ 10μM
TRPA1-5-E	Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 5), Eukaryotic	Eukaryotes	1320	0.91	Binding ≤ 10μM
Z50425-19-O	Plasmodium Falciparum (cluster #19 Of 22), Other	Other	5210	0.82	Functional ≤ 10μM
Z80156-11-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #11 Of 12), Other	Other	5500	0.82	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)	2.06	-0.26	-9.78	0	1	0	17	162.279	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Q95PM0-3-E
target.type = B10
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 'Q95PM0-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q95PM0-3-E&target.type=B10&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": "Q95PM0-3-E",        
        "target.type": "B10"        

    });
</script>