UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3630932
3630932
3639215
3639215
4228059
4228059
39123524
39123524
39123528
39123528

Draw Identity 99% 90% 80% 70%

Popular Name: Flufenamic acid Flufenamic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 41 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.45 Binding ≤ 10μM
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.51 Binding ≤ 10μM
PERM-2-E Myeloperoxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 2900 0.39 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) 4.84 8.56 -47.96 1 3 -1 52 280.225 4 ↓

Analogs

39123556
39123556

Draw Identity 99% 90% 80% 70%

Popular Name: Benzoic acid, 4-nitro-2-[[3-(trifluoromethyl)phenyl]amino]- Benzoic acid, 4-nitro-2-[[3-(tri…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-2-E Myeloperoxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.32 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) 4.78 8.22 -40.18 1 6 -1 98 325.222 5 ↓

Analogs

39123547
39123547
39123554
39123554
39123557
39123557
42803642
42803642

Draw Identity 99% 90% 80% 70%

Popular Name: Benzoic acid, 5-chloro-2-[[3-(trifluoromethyl)phenyl]amino]- Benzoic acid, 5-chloro-2-[[3-(tr…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-2-E Myeloperoxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.39 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) 5.50 8.04 -47.51 1 3 -1 52 314.67 4 ↓

Parameters Provided:

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

Permalink

//zinc12.docking.org/results/combination?target.name=PERM-2-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results