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BDBM50012591

E3L043730
Internal ID: BDB043730
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043730/BDB043730.sdf
Basic Properties
Compound ID
E3L043730
Internal ID
BDB043730
Molecular formula
C26H24Cl2F2N6O2
Molecular weight
561.420000
Exact mass
560.130586
XLogP
6.0927
TPSA
111.8600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
FXKYGUQUTHFCIZ-UHFFFAOYSA-N
SMILES
CNC(=O)Cc1ccc(Cl)c(F)c1-n1c(C2CCCCC2)nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1
Aliases
BDBM50012591 (preferred) 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chloro-3-fluorophenyl]-N-methylacetamide (source_name) BDBM50012591 (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:BDBM50012591 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012591 Open - 10.1016/j.bmcl.2014.03.039 PMID: 24704029
PubChem CID67032045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cc1ccc(Cl)c(F)c1-n1c(C2CCCCC2)nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043730/BDB043730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043730/BDB043730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043730/BDB043730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043730/BDB043730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043730/BDB043730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50012591 IC50 4 nM Very high DOI: 10.1016/j.bmcl.2014.03.039
PMID: 24704029 		1