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US11236047, Example 125

E3L023457
Internal ID: BDB023457
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023457/BDB023457.sdf
Basic Properties
Compound ID
E3L023457
Internal ID
BDB023457
Molecular formula
C31H29Cl2F2NO6
Molecular weight
620.476000
Exact mass
619.133999
XLogP
6.3780
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 1.90000000 nM
3 activity record(s) imported
InChIKey
NAMQEWAUDBCILZ-SBYPTKLRSA-N
SMILES
CCC(C)(O)c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)[C@@]2(OCC1(F)COC1)c1ccc(Cl)cc1
Aliases
BDBM535261 (preferred) US11236047, Example 125 (source_name) BDBM535261 (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:BDBM535261 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535261 Open - 10.7270/Q2XD14WT
PubChem CID135281454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(O)c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)[C@@]2(OCC1(F)COC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023457/BDB023457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023457/BDB023457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023457/BDB023457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023457/BDB023457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023457/BDB023457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535261 IC50 1.9 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535261 IC50 15 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535261 IC50 100 nM High DOI: 10.7270/Q2XD14WT 1