< Back to small molecule database

BDBM112769

E3L004532
Internal ID: BDB004532
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004532/BDB004532.sdf
Basic Properties
Compound ID
E3L004532
Internal ID
BDB004532
Molecular formula
C27H27Cl2FN4O4
Molecular weight
561.441000
Exact mass
560.139339
XLogP
4.2593
TPSA
110.7700
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
LBWSUSASHAUZFI-ZVUIFXONSA-N
SMILES
O=C(NC1CN(C(=O)O)C1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM112769 (preferred) BDBM112769 (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:BDBM112769 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112769 Open - 10.7270/Q2W094KC
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CN(C(=O)O)C1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004532/BDB004532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004532/BDB004532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004532/BDB004532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004532/BDB004532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004532/BDB004532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112769 IC50 <100 nM High DOI: 10.7270/Q2W094KC 1