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US10576064, Example I-43

E3L017990
Internal ID: BDB017990
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017990/BDB017990.sdf
Basic Properties
Compound ID
E3L017990
Internal ID
BDB017990
Molecular formula
C28H24Cl2FN3O3
Molecular weight
540.422000
Exact mass
539.117875
XLogP
5.0928
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
RVSCWTMYEZULKX-NLJXWPIHSA-N
SMILES
CCOc1cccc(CN2[C@H]3CNC(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM431955 (preferred) US10576064, Example I-43 (source_name) BDBM431955 (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:BDBM431955 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431955 Open - 10.7270/Q2NC63KF
PubChem CID118641415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@H]3CNC(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017990/BDB017990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017990/BDB017990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017990/BDB017990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017990/BDB017990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017990/BDB017990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431955 IC50 8 nM Very high DOI: 10.7270/Q2NC63KF 1