UCSF

ZINC40918812

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 34 No

Popular Name: 2-(1-benzyl-2-isobutyl-3-oxamoyl-benzo[g]indol-4-yl)oxyacetic 2-(1-benzyl-2-isobutyl-3-oxamoyl…

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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) 3.94 11.52 -62.68 2 7 -1 114 457.506 9 ↓

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 290 0.27 Binding ≤ 10μM
PA2GD-3-E Group IID Secretory Phospholipase A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 640 0.26 Binding ≤ 10μM
PA2GE-1-E Group IIE Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.24 Binding ≤ 10μM
PA2GF-1-E Group IIF Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.28 Binding ≤ 10μM
PA2GX-1-E Group X Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA2GD_MOUSE Q9WVF6 Group IID Secretory Phospholipase A2, Mouse 640 0.26 Binding ≤ 1μM
PA2GD_HUMAN Q9UNK4 Group IID Secretory Phospholipase A2, Human 80 0.29 Binding ≤ 1μM
PA2GE_HUMAN Q9NZK7 Group IIE Secretory Phospholipase A2, Human 260 0.27 Binding ≤ 1μM
PA2GF_MOUSE Q9QZT4 Group IIF Secretory Phospholipase A2, Mouse 130 0.28 Binding ≤ 1μM
PA2GF_HUMAN Q9BZM2 Group IIF Secretory Phospholipase A2, Human 90 0.29 Binding ≤ 1μM
PA2GX_HUMAN O15496 Group X Secretory Phospholipase A2, Human 10 0.33 Binding ≤ 1μM
PA21B_MOUSE Q9Z0Y2 Phospholipase A2 Group 1B, Mouse 290 0.27 Binding ≤ 1μM
PA2GD_MOUSE Q9WVF6 Group IID Secretory Phospholipase A2, Mouse 640 0.26 Binding ≤ 10μM
PA2GD_HUMAN Q9UNK4 Group IID Secretory Phospholipase A2, Human 80 0.29 Binding ≤ 10μM
PA2GE_MOUSE Q9QUL3 Group IIE Secretory Phospholipase A2, Mouse 1500 0.24 Binding ≤ 10μM
PA2GE_HUMAN Q9NZK7 Group IIE Secretory Phospholipase A2, Human 260 0.27 Binding ≤ 10μM
PA2GF_MOUSE Q9QZT4 Group IIF Secretory Phospholipase A2, Mouse 130 0.28 Binding ≤ 10μM
PA2GF_HUMAN Q9BZM2 Group IIF Secretory Phospholipase A2, Human 90 0.29 Binding ≤ 10μM
PA2GX_HUMAN O15496 Group X Secretory Phospholipase A2, Human 10 0.33 Binding ≤ 10μM
PA21B_MOUSE Q9Z0Y2 Phospholipase A2 Group 1B, Mouse 290 0.27 Binding ≤ 10μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 1400 0.24 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% )