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BDBM170400

E3L007465
Internal ID: BDB007465
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007465/BDB007465.sdf
Basic Properties
Compound ID
E3L007465
Internal ID
BDB007465
Molecular formula
C29H34Cl2F2N4O2
Molecular weight
579.519000
Exact mass
578.202688
XLogP
5.0412
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
FNPAWPXECREYQA-HYHVHEOASA-N
SMILES
CN1CC[C@@H](NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)[C@@H](F)C1
Aliases
BDBM170400 (preferred) BDBM170400 (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:BDBM170400 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170400 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@@H](NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)[C@@H](F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007465/BDB007465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007465/BDB007465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007465/BDB007465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007465/BDB007465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007465/BDB007465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170400 IC50 <1000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1