UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: IDFP IDFP

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-4-E Acetylcholinesterase (cluster #4 Of 12), Eukaryotic Eukaryotes 6300 0.38 Binding ≤ 10μM
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 500 0.46 Binding ≤ 10μM
FAAH1-3-E Anandamide Amidohydrolase (cluster #3 Of 7), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
MGLL-1-E Monoglyceride Lipase (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.93 11.42 -6.13 0 2 0 26 294.391 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: IDFP IDFP

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-4-E Acetylcholinesterase (cluster #4 Of 12), Eukaryotic Eukaryotes 6300 0.38 Binding ≤ 10μM
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 500 0.46 Binding ≤ 10μM
FAAH1-3-E Anandamide Amidohydrolase (cluster #3 Of 7), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
MGLL-1-E Monoglyceride Lipase (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.93 11.42 -6.16 0 2 0 26 294.391 13 ↓

Analogs

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Popular Name: Diisopropyl Fluorophosphate Diisopropyl Fluorophosphate

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-4-E Acetylcholinesterase (cluster #4 Of 12), Eukaryotic Eukaryotes 6000 0.66 Binding ≤ 10μM
EST1-7-E Carboxylesterase (cluster #7 Of 7), Eukaryotic Eukaryotes 50 0.93 Binding ≤ 10μM
PPGB-1-E Lysosomal Protective Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.15 2.65 -7.48 0 3 0 35 184.147 4 ↓

Parameters Provided:

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

Permalink

//zinc12.docking.org/results/combination?target.name=ACES-4-E&target.type=B10&filter.purchasability=purchasable

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