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US11236047, Example 131

E3L023519
Internal ID: BDB023519
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023519/BDB023519.sdf
Basic Properties
Compound ID
E3L023519
Internal ID
BDB023519
Molecular formula
C33H34Cl2F2N2O5
Molecular weight
647.546000
Exact mass
646.181284
XLogP
6.6833
TPSA
90.3100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 92.00000000 nM
1 activity record(s) imported
InChIKey
UASWWYBCWGDNKX-BECFNDGMSA-N
SMILES
CCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)C2(OC)c1ccc(Cl)cc1)C1(F)CCN(C)CC1
Aliases
BDBM535366 (preferred) US11236047, Example 131 (source_name) BDBM535366 (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:BDBM535366 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535366 Open - 10.7270/Q2XD14WT
PubChem CID135281559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)C2(OC)c1ccc(Cl)cc1)C1(F)CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023519/BDB023519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023519/BDB023519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023519/BDB023519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023519/BDB023519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023519/BDB023519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535366 IC50 92 nM High DOI: 10.7270/Q2XD14WT 1