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BDBM254016

E3L012069
Internal ID: BDB012069
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB012069/BDB012069.sdf
Basic Properties
Compound ID
E3L012069
Internal ID
BDB012069
Molecular formula
C32H29Cl2F4N3O5
Molecular weight
682.498000
Exact mass
681.142039
XLogP
6.8591
TPSA
105.7600
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 7.20000000 nM
1 activity record(s) imported
InChIKey
KBLDTSBKELBYLQ-JRUYRZCXSA-N
SMILES
CCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](C[C@@H](C)C(F)(F)F)[C@@]3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)c(OC)c1
Aliases
BDBM254016 (preferred) BDBM254016 (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:BDBM254016 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM254016 Open - 10.7270/Q2930W6W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](C[C@@H](C)C(F)(F)F)[C@@]3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012069/BDB012069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012069/BDB012069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012069/BDB012069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012069/BDB012069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012069/BDB012069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM254016 IC50 7.2 nM Very high DOI: 10.7270/Q2930W6W 1