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US10576064, Example I-237

E3L018043
Internal ID: BDB018043
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018043/BDB018043.sdf
Basic Properties
Compound ID
E3L018043
Internal ID
BDB018043
Molecular formula
C35H28Cl2FN3O5
Molecular weight
660.529000
Exact mass
659.139005
XLogP
6.7080
TPSA
99.1800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
GGRFJALKAQMSHZ-VLWKUZPGSA-N
SMILES
CCOc1cccc(CN2[C@H]3CN(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM432016 (preferred) US10576064, Example I-237 (source_name) BDBM432016 (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:BDBM432016 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432016 Open - 10.7270/Q2NC63KF
PubChem CID118636541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@H]3CN(c4ccc(C(=O)O)cc4)C(=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/BDB018043/BDB018043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018043/BDB018043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018043/BDB018043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018043/BDB018043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018043/BDB018043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432016 IC50 2 nM Very high DOI: 10.7270/Q2NC63KF 2 source records