UCSF

ZINC34804772

Substance Information

In ZINC since Heavy atoms Benign functionality
September 25th, 2009 42 No

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) 9.74 19.4 -47.15 0 7 -1 90 587.866 29
Lo Low (pH 4.5-6) 9.65 21.95 -11.09 1 7 0 87 588.874 29

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 10000 0.17 Binding ≤ 10μM
PA2G5-1-E Phospholipase A2 Group V (cluster #1 Of 2), Eukaryotic Eukaryotes 550 0.21 Binding ≤ 10μM
PA2GA-1-E Phospholipase A2, Membrane Associated (cluster #1 Of 3), Eukaryotic Eukaryotes 280 0.22 Binding ≤ 10μM
PA2GX-1-E Group X Secretory Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA2GX_HUMAN O15496 Group X Secretory Phospholipase A2, Human 1000 0.20 Binding ≤ 1μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 1000 0.20 Binding ≤ 1μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 550 0.21 Binding ≤ 1μM
PA2GX_HUMAN O15496 Group X Secretory Phospholipase A2, Human 1000 0.20 Binding ≤ 10μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 10000 0.17 Binding ≤ 10μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 1000 0.20 Binding ≤ 10μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 550 0.21 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% )