UCSF

ZINC13445781

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 29 No

Popular Name: 2-(1-benzyl-2-ethyl-6-methyl-3-oxamoyl-indol-4-yl)oxyacetic 2-(1-benzyl-2-ethyl-6-methyl-3-o…

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Download: MOL2 SDF SMILES Flexibase

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) 2.45 8.31 -60.82 2 7 -1 114 393.419 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA21B-2-E Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic Eukaryotes 200 0.32 Binding ≤ 10μM
PA2G5-1-E Phospholipase A2 Group V (cluster #1 Of 2), Eukaryotic Eukaryotes 750 0.30 Binding ≤ 10μM
PA2GA-1-E Phospholipase A2, Membrane Associated (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
PA2GE-1-E Group IIE Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.34 Binding ≤ 10μM
PA2GX-1-E Group X Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA2GE_MOUSE Q9QUL3 Group IIE Secretory Phospholipase A2, Mouse 75 0.34 Binding ≤ 1μM
PA2GE_HUMAN Q9NZK7 Group IIE Secretory Phospholipase A2, Human 50 0.35 Binding ≤ 1μM
PA2GX_MOUSE Q9QXX3 Group X Secretory Phospholipase A2, Mouse 75 0.34 Binding ≤ 1μM
PA2GX_HUMAN O15496 Group X Secretory Phospholipase A2, Human 75 0.34 Binding ≤ 1μM
PA21B_MOUSE Q9Z0Y2 Phospholipase A2 Group 1B, Mouse 200 0.32 Binding ≤ 1μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 800 0.29 Binding ≤ 1μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 125 0.33 Binding ≤ 1μM
PA2G5_MOUSE P97391 Phospholipase A2 Group V, Mouse 750 0.30 Binding ≤ 1μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 500 0.30 Binding ≤ 1μM
PA2GE_MOUSE Q9QUL3 Group IIE Secretory Phospholipase A2, Mouse 75 0.34 Binding ≤ 10μM
PA2GE_HUMAN Q9NZK7 Group IIE Secretory Phospholipase A2, Human 50 0.35 Binding ≤ 10μM
PA2GX_MOUSE Q9QXX3 Group X Secretory Phospholipase A2, Mouse 75 0.34 Binding ≤ 10μM
PA2GX_HUMAN O15496 Group X Secretory Phospholipase A2, Human 75 0.34 Binding ≤ 10μM
PA21B_MOUSE Q9Z0Y2 Phospholipase A2 Group 1B, Mouse 200 0.32 Binding ≤ 10μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 800 0.29 Binding ≤ 10μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 125 0.33 Binding ≤ 10μM
PA2G5_MOUSE P97391 Phospholipase A2 Group V, Mouse 750 0.30 Binding ≤ 10μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 500 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodelling of PC
Acyl chain remodelling of PE
Acyl chain remodelling of PG
Acyl chain remodelling of PI
Acyl chain remodelling of PS
Synthesis of PA

Analogs ( Draw Identity 99% 90% 80% 70% )