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BDBM170312

E3L007392
Internal ID: BDB007392
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007392/BDB007392.sdf
Basic Properties
Compound ID
E3L007392
Internal ID
BDB007392
Molecular formula
C38H43Cl2FN4O4
Molecular weight
709.690000
Exact mass
708.264539
XLogP
6.4234
TPSA
122.5500
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
49 / 6
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
KFOMAXVKJYLIHN-RGUYMSHQSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@@H](N)Cc3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM170312 (preferred) BDBM170312 (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:BDBM170312 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170312 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(OC(=O)[C@@H](N)Cc3ccccc3)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007392/BDB007392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007392/BDB007392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007392/BDB007392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007392/BDB007392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007392/BDB007392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170312 IC50 <1000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1