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US11236047, Example 422

E3L023587
Internal ID: BDB023587
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023587/BDB023587.sdf
Basic Properties
Compound ID
E3L023587
Internal ID
BDB023587
Molecular formula
C30H31Cl2FN4O5
Molecular weight
617.505000
Exact mass
616.165554
XLogP
4.2545
TPSA
116.0900
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 3.20000000 nM
2 activity record(s) imported
InChIKey
OEMUXZKPZLMBBQ-BDCODIICSA-N
SMILES
CC(=O)N1CCC(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ncc(Cl)cn2)[C@@]3(OCCO)c2ccc(Cl)cc2)CC1
Aliases
BDBM535458 (preferred) US11236047, Example 422 (source_name) BDBM535458 (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:BDBM535458 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535458 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135283065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ncc(Cl)cn2)[C@@]3(OCCO)c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023587/BDB023587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023587/BDB023587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023587/BDB023587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023587/BDB023587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023587/BDB023587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535458 IC50 3.2 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535458 IC50 3.2 nM Very high DOI: 10.7270/Q2FJ2MZX 1