UCSF

ZINC01543776

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 33 No

Popular Name: 2-[2-methyl-3-oxamoyl-1-(2-phenylbenzyl)indol-4-yl]oxyacetate 2-[2-methyl-3-oxamoyl-1-(2-pheny…

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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) 3.23 0.02 -60.83 2 7 -1 114 441.463 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 364 0.27 Binding ≤ 10μM
PA2G5-1-E Phospholipase A2 Group V (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.28 Binding ≤ 10μM
PA2GA-1-E Phospholipase A2, Membrane Associated (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
PA2GX-1-E Group X Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4570 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 364 0.27 Binding ≤ 1μM
PA21B_PIG P00592 Phospholipase A2 Group 1B, Pig 97 0.30 Binding ≤ 1μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 180 0.29 Binding ≤ 1μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 270 0.28 Binding ≤ 1μM
PA2GX_HUMAN O15496 Group X Secretory Phospholipase A2, Human 4570 0.23 Binding ≤ 10μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 3300 0.23 Binding ≤ 10μM
PA21B_PIG P00592 Phospholipase A2 Group 1B, Pig 97 0.30 Binding ≤ 10μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 180 0.29 Binding ≤ 10μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 270 0.28 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% )

No pre-computed analogs available. Try a structural similarity search.