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MDM2-p53 inhibitor AD-227

E3L049132
Internal ID: BDB049132
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049132/BDB049132.sdf
Basic Properties
Compound ID
E3L049132
Internal ID
BDB049132
Molecular formula
C32H32ClFN6O3
Molecular weight
603.098000
Exact mass
602.220845
XLogP
6.5317
TPSA
117.9500
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
43 / 6
Activity summary
Ki unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
UTAPGZSFNPYXQF-UHFFFAOYSA-N
SMILES
O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(OCc2ccccc2F)cc1
Aliases
BDBM50234663 (preferred) MDM2-p53 inhibitor AD-227 (source_name) BDBM50234663 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234663 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234663 Open - 10.1016/j.ejmech.2016.11.029 PMID: 27907876
PubChem CID137634060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(OCc2ccccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049132/BDB049132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049132/BDB049132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049132/BDB049132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049132/BDB049132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049132/BDB049132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50234663 Ki 20 nM High DOI: 10.1016/j.ejmech.2016.11.029
PMID: 27907876 		1