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US10717742, Example Ib-148

E3L019249
Internal ID: BDB019249
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019249/BDB019249.sdf
Basic Properties
Compound ID
E3L019249
Internal ID
BDB019249
Molecular formula
C34H26Cl2FN5O3
Molecular weight
642.518000
Exact mass
641.139673
XLogP
6.6772
TPSA
111.2500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
45 / 10
Activity summary
IC50 unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
ANQOOLPOFBFHFG-AGFCVEEUSA-N
SMILES
N#CC12CC(CN3[C@H]4CCn5c(nc6cc(C(=O)O)ccc65)[C@H]4[C@H](c4cccc(Cl)c4F)[C@]34C(=O)Nc3cc(Cl)ccc34)(C1)C2
Aliases
BDBM454428 (preferred) US10717742, Example Ib-148 (source_name) BDBM454428 (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:BDBM454428 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454428 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129029038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC12CC(CN3[C@H]4CCn5c(nc6cc(C(=O)O)ccc65)[C@H]4[C@H](c4cccc(Cl)c4F)[C@]34C(=O)Nc3cc(Cl)ccc34)(C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019249/BDB019249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019249/BDB019249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019249/BDB019249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019249/BDB019249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019249/BDB019249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454428 IC50 21 nM High DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454428 IC50 21 nM High DOI: 10.7270/Q2SJ1PPW 1