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BDBM50041077

E3L044795
Internal ID: BDB044795
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044795/BDB044795.sdf
Basic Properties
Compound ID
E3L044795
Internal ID
BDB044795
Molecular formula
C27H29Cl2FN4O3
Molecular weight
547.458000
Exact mass
546.160074
XLogP
3.4491
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
Ki unknown 80.00000000 nM
2 activity record(s) imported
InChIKey
JGNVPNJDZXCHDI-VBANMALSSA-N
SMILES
O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50041077 (preferred) BDBM50041077 (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:BDBM50041077 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041077 Open - 10.1021/jm501541j PMID: 25496041
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCOCC1)[C@@H]1NC2(CCC2)[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/BDB044795/BDB044795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044795/BDB044795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044795/BDB044795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044795/BDB044795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044795/BDB044795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041077 IC50 589 nM Moderate DOI: 10.1021/jm501541j
PMID: 25496041 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041077 Ki 80 nM High DOI: 10.1021/jm501541j
PMID: 25496041 		1