UCSF

ZINC49872165

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2010 36 No

Popular Name: 1-(3-dodecanoyl-2,4,6-trihydroxy-5-methyl-phenyl)dodecan-1-one 1-(3-dodecanoyl-2,4,6-trihydroxy…

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) 9.49 16.56 -15.7 3 5 0 95 504.752 22 ↓
Hi High (pH 8-9.5) 9.49 18.45 -107.08 1 5 -2 100 502.736 22 ↓
Hi High (pH 8-9.5) 9.49 17.28 -37.79 2 5 -1 98 503.744 22 ↓
Mid Mid (pH 6-8) 9.49 17.56 -32.61 2 5 -1 98 503.744 22 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA2G5-1-E Phospholipase A2 Group V (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
PA2GA-1-E Phospholipase A2, Membrane Associated (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 690 0.24 Binding ≤ 1μM
PA2GA_RAT P14423 Phospholipase A2 Group IIA, Rat 80 0.28 Binding ≤ 1μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 530 0.24 Binding ≤ 1μM
PA2GA_MOUSE P31482 Phospholipase A2, Membrane Associated, Mouse 60 0.28 Binding ≤ 1μM
PA2GA_RAT P14423 Phospholipase A2 Group IIA, Rat 80 0.28 Binding ≤ 10μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 690 0.24 Binding ≤ 10μM
PA2G5_MOUSE P97391 Phospholipase A2 Group V, Mouse 1600 0.23 Binding ≤ 10μM
PA2G5_HUMAN P39877 Phospholipase A2 Group V, Human 530 0.24 Binding ≤ 10μM
PA2GA_MOUSE P31482 Phospholipase A2, Membrane Associated, Mouse 60 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% )