UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: LS-192336 LS-192336

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 530 0.35 Binding ≤ 10μM
FAAH1-3-E Anandamide Amidohydrolase (cluster #3 Of 7), Eukaryotic Eukaryotes 23 0.43 Binding ≤ 10μM
MGLL-1-E Monoglyceride Lipase (cluster #1 Of 7), Eukaryotic Eukaryotes 26 0.42 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 640 0.35 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) 6.57 14.77 -7.21 0 2 0 26 370.489 16 ↓

Analogs

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Popular Name: LS-192336 LS-192336

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 530 0.35 Binding ≤ 10μM
FAAH1-3-E Anandamide Amidohydrolase (cluster #3 Of 7), Eukaryotic Eukaryotes 23 0.43 Binding ≤ 10μM
MGLL-1-E Monoglyceride Lipase (cluster #1 Of 7), Eukaryotic Eukaryotes 26 0.42 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 640 0.35 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) 6.57 14.77 -7.22 0 2 0 26 370.489 16 ↓

Analogs

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Popular Name: Aacocf3 Aacocf3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-2-E Anandamide Amidohydrolase (cluster #2 Of 7), Eukaryotic Eukaryotes 3700 0.30 Binding ≤ 10μM
MGLL-5-E Monoglyceride Lipase (cluster #5 Of 7), Eukaryotic Eukaryotes 6457 0.29 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2300 0.32 Binding ≤ 10μM
PA24B-2-E Phospholipase A2 Group 1VB (cluster #2 Of 2), Eukaryotic Eukaryotes 800 0.34 Binding ≤ 10μM
PA24C-2-E Cytosolic Phospholipase A2 Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 420 0.36 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) 7.27 15.35 -4.57 0 1 0 17 356.472 15 ↓

Analogs

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Popular Name: CDIBA CDIBA

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.21 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.20 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.20 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.98 17.09 -52.39 0 4 -1 54 494.998 8 ↓

Analogs

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Popular Name: CAY10502 CAY10502

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.31 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.23 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.25 18.59 -80.02 0 8 -1 107 522.618 18 ↓

Parameters Provided:

annotation.name = PA24A_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PA24A\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=PA24A_HUMAN&filter.purchasability=purchasable

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