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US10981898, Example 53

E3L020784
Internal ID: BDB020784
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020784/BDB020784.sdf
Basic Properties
Compound ID
E3L020784
Internal ID
BDB020784
Molecular formula
C30H31Cl2NO4
Molecular weight
540.487000
Exact mass
539.163014
XLogP
6.1130
TPSA
70.0000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
YJPCYIKTKXDGAX-PHKGMDLESA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OC[C@@H]1CC[C@@H]1CO)c1ccc(Cl)cc1
Aliases
BDBM492956 (preferred) US10981898, Example 53 (source_name) BDBM492956 (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:BDBM492956 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492956 Open - 10.7270/Q2154M5V
PubChem CID137411532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OC[C@@H]1CC[C@@H]1CO)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020784/BDB020784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020784/BDB020784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020784/BDB020784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020784/BDB020784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020784/BDB020784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492956 IC50 120 nM Moderate DOI: 10.7270/Q2154M5V 1