CHEMBL3133032
Bis-boronic acid inhibitor of APT enzymes: APT1 Ki=0.99+/-0.13 microM; APT2 Ki=0.73+/-0.20 microM
General
Type : Boron compound
Chemical_Nomenclature : 2-[[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine
Canonical SMILES : B(C1=CC=CC=C1)(C2=CC=C(C=C2)COCC3=CC=C(C=C3)B(C4=CC=CC=C4)OCCN(C)C)OCCN(C)C
InChI : InChI=1S\/C34H42B2N2O3\/c1-37(2)23-25-40-35(31-11-7-5-8-12-31)33-19-15-29(16-20-33)27-39-28-30-17-21-34(22-18-30)36(41-26-24-38(3)4)32-13-9-6-10-14-32\/h5-22H,23-28H2,1-4H3
InChIKey : DTCLGBKBZSVSLS-UHFFFAOYSA-N
Other name(s) : SCHEMBL12266301,BDBM50496627,Compound 4
MW : 548.3
Formula : C34H42B2N2O3
CAS_number :
PubChem : 16742753
UniChem : DTCLGBKBZSVSLS-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : CHEMBL3133032 ligand of proteins in family: LYsophospholipase_carboxylesterase
Stucture :
Protein : human-LYPLA1 || human-LYPLA2
References (2)
| Title : Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation - Davda_2014_Medchemcomm_5_268 |
| Author(s) : Davda D , Martin BR |
| Ref : Medchemcomm , 5 :268 , 2014 |
| Abstract : Davda_2014_Medchemcomm_5_268 |
| ESTHER : Davda_2014_Medchemcomm_5_268 |
| PubMedSearch : Davda_2014_Medchemcomm_5_268 |
| PubMedID: 25558349 |
| Title : Boron-based inhibitors of acyl protein thioesterases 1 and 2 - Zimmermann_2013_Chembiochem_14_115 |
| Author(s) : Zimmermann TJ , Burger M , Tashiro E , Kondoh Y , Martinez NE , Gormer K , Rosin-Steiner S , Shimizu T , Ozaki S , Mikoshiba K , Watanabe N , Hall D , Vetter IR , Osada H , Hedberg C , Waldmann H |
| Ref : Chembiochem , 14 :115 , 2013 |
| Abstract : Zimmermann_2013_Chembiochem_14_115 |
| ESTHER : Zimmermann_2013_Chembiochem_14_115 |
| PubMedSearch : Zimmermann_2013_Chembiochem_14_115 |
| PubMedID: 23239555 |