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BDBM50012587

E3L043726
Internal ID: BDB043726
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043726/BDB043726.sdf
Basic Properties
Compound ID
E3L043726
Internal ID
BDB043726
Molecular formula
C29H30Cl2F2N6O2
Molecular weight
603.501000
Exact mass
602.177536
XLogP
7.2614
TPSA
111.8600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
SZZSUOGVLVLJPR-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)Cc1ccc(Cl)c(F)c1-n1c(C2CCCCC2)nc(-c2nnc(N)o2)c1-c1ccc(F)c(Cl)c1
Aliases
BDBM50012587 (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-tert-butylacetamide (source_name) BDBM50012587 (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:BDBM50012587 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012587 Open - 10.1016/j.bmcl.2014.03.039 PMID: 24704029
PubChem CID60167943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=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/BDB043726/BDB043726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043726/BDB043726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043726/BDB043726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043726/BDB043726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043726/BDB043726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50012587 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2014.03.039
PMID: 24704029 		1