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US10576064, Example I-23

E3L017986
Internal ID: BDB017986
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017986/BDB017986.sdf
Basic Properties
Compound ID
E3L017986
Internal ID
BDB017986
Molecular formula
C25H25ClFN3O2
Molecular weight
453.945000
Exact mass
453.161933
XLogP
3.9490
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
CXGLDLHDCINSII-UGCAPWQASA-N
SMILES
Cc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2C(=O)NCC[C@@H]2N1CC1CC1
Aliases
BDBM431948 (preferred) US10576064, Example I-23 (source_name) BDBM431948 (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:BDBM431948 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431948 Open - 10.7270/Q2NC63KF
PubChem CID118641608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2C(=O)NCC[C@@H]2N1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017986/BDB017986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017986/BDB017986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017986/BDB017986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017986/BDB017986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017986/BDB017986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431948 IC50 290 nM Moderate DOI: 10.7270/Q2NC63KF 1