UCSF

ZINC36144225

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 32 No

Popular Name: 3-[4-(4-decoxyphenyl)-2-oxo-butoxy]benzoic 3-[4-(4-decoxyphenyl)-2-oxo-buto…

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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) 7.90 17.36 -60.67 0 5 -1 76 439.572 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24B-1-E Phospholipase A2 Group 1VB (cluster #1 Of 2), Eukaryotic Eukaryotes 690 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 690 0.27 Binding ≤ 1μM
PA24B_HUMAN P0C869 Phospholipase A2 Group 1VB, Human 2000 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 PS
Hydrolysis of LPC
Synthesis of PA
XBP1(S) activates chaperone genes

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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