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BDBM112741

E3L004505
Internal ID: BDB004505
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004505/BDB004505.sdf
Basic Properties
Compound ID
E3L004505
Internal ID
BDB004505
Molecular formula
C29H31Cl2F3N4O3
Molecular weight
611.492000
Exact mass
610.172531
XLogP
4.4745
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
DUUKXUBPZCGIEL-KNAJXNNHSA-N
SMILES
O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC(F)(F)CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM112741 (preferred) BDBM112741 (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:BDBM112741 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112741 Open - 10.7270/Q2W094KC
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC(F)(F)CC2)[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/BDB004505/BDB004505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004505/BDB004505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004505/BDB004505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004505/BDB004505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004505/BDB004505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112741 IC50 <5000 nM Uncertain DOI: 10.7270/Q2W094KC 1