UCSF

ZINC13605137

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 29 No

Popular Name: (2R)-2-(1-benzyl-2-ethyl-3-oxamoyl-indol-4-yl)oxypropanoic (2R)-2-(1-benzyl-2-ethyl-3-oxamo…

Find On: PubMed — Wikipedia — Google

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) 2.42 8.26 -63.23 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 100 0.34 Binding ≤ 10μM
PA2G5-1-E Phospholipase A2 Group V (cluster #1 Of 2), Eukaryotic Eukaryotes 57 0.35 Binding ≤ 10μM
PA2GA-1-E Phospholipase A2, Membrane Associated (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.35 Binding ≤ 10μM
PA2GD-3-E Group IID Secretory Phospholipase A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.33 Binding ≤ 10μM
PA2GE-1-E Group IIE Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.33 Binding ≤ 10μM
PA2GF-1-E Group IIF Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 470 0.31 Binding ≤ 10μM
PA2GX-1-E Group X Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA2GD_HUMAN Q9UNK4 Group IID Secretory Phospholipase A2, Human 120 0.33 Binding ≤ 1μM
PA2GE_MOUSE Q9QUL3 Group IIE Secretory Phospholipase A2, Mouse 140 0.33 Binding ≤ 1μM
PA2GE_HUMAN Q9NZK7 Group IIE Secretory Phospholipase A2, Human 9 0.39 Binding ≤ 1μM
PA2GF_MOUSE Q9QZT4 Group IIF Secretory Phospholipase A2, Mouse 470 0.31 Binding ≤ 1μM
PA2GF_HUMAN Q9BZM2 Group IIF Secretory Phospholipase A2, Human 90 0.34 Binding ≤ 1μM
PA2GX_HUMAN O15496 Group X Secretory Phospholipase A2, Human 22 0.37 Binding ≤ 1μM
PA2GX_MOUSE Q9QXX3 Group X Secretory Phospholipase A2, Mouse 20 0.37 Binding ≤ 1μM
PA21B_MOUSE Q9Z0Y2 Phospholipase A2 Group 1B, Mouse 100 0.34 Binding ≤ 1μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 80 0.34 Binding ≤ 1μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 11 0.38 Binding ≤ 1μM
PA2G5_MOUSE P97391 Phospholipase A2 Group V, Mouse 57 0.35 Binding ≤ 1μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 44 0.36 Binding ≤ 1μM
PA2GA_MOUSE P31482 Phospholipase A2, Membrane Associated, Mouse 60 0.35 Binding ≤ 1μM
PA2GD_HUMAN Q9UNK4 Group IID Secretory Phospholipase A2, Human 120 0.33 Binding ≤ 10μM
PA2GE_MOUSE Q9QUL3 Group IIE Secretory Phospholipase A2, Mouse 140 0.33 Binding ≤ 10μM
PA2GE_HUMAN Q9NZK7 Group IIE Secretory Phospholipase A2, Human 9 0.39 Binding ≤ 10μM
PA2GF_HUMAN Q9BZM2 Group IIF Secretory Phospholipase A2, Human 90 0.34 Binding ≤ 10μM
PA2GF_MOUSE Q9QZT4 Group IIF Secretory Phospholipase A2, Mouse 470 0.31 Binding ≤ 10μM
PA2GX_HUMAN O15496 Group X Secretory Phospholipase A2, Human 22 0.37 Binding ≤ 10μM
PA2GX_MOUSE Q9QXX3 Group X Secretory Phospholipase A2, Mouse 20 0.37 Binding ≤ 10μM
PA21B_MOUSE Q9Z0Y2 Phospholipase A2 Group 1B, Mouse 100 0.34 Binding ≤ 10μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 80 0.34 Binding ≤ 10μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 11 0.38 Binding ≤ 10μM
PA2G5_MOUSE P97391 Phospholipase A2 Group V, Mouse 57 0.35 Binding ≤ 10μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 44 0.36 Binding ≤ 10μM
PA2GA_MOUSE P31482 Phospholipase A2, Membrane Associated, Mouse 60 0.35 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% )