UCSF

ZINC05977595

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 21st, 2006 30 Yes

Popular Name: MANOALIDE MANOALIDE

Find On: PubMed — Wikipedia — Google

CAS Number: 75088-80-1

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) 5.20 -1.45 -10.32 2 5 0 75 416.558 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0133376A1; EP0258407A1; EP0295056A1; EP0295056B1; EP0315349A1; EP0315349B1; EP0365256A1; EP0365256B1; EP0369811A2; EP0369812A2; EP0369813A2; EP0372940A2; EP0372941A2; EP0405864A2; EP0405864B1; EP0429287A2; EP0429287A3; EP0489839B1; EP0524979A1; EP052500 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA2-1-E Phospholipase A2 (Bee) (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.24 Binding ≤ 10μM
PA21B-3-E Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic Eukaryotes 3900 0.25 Binding ≤ 10μM
PA2GA-3-E Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic Eukaryotes 3900 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA2_APIME P00630 Phospholipase A2 (Bee), Apime 500 0.29 Binding ≤ 1μM
PA2_CROAD P00623 Phospholipase A2 Alpha, Croad 400 0.30 Binding ≤ 1μM
PA2_APIME P00630 Phospholipase A2 (Bee), Apime 500 0.29 Binding ≤ 10μM
PA2_CROAD P00623 Phospholipase A2 Alpha, Croad 400 0.30 Binding ≤ 10μM
PA21B_HUMAN P04054 Phospholipase A2 Group 1B, Human 3900 0.25 Binding ≤ 10μM
PA2GA_HUMAN P14555 Phospholipase A2 Group IIA, Human 3900 0.25 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% )