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US11639355, Example 5

E3L029731
Internal ID: BDB029731
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB029731/BDB029731.sdf
Basic Properties
Compound ID
E3L029731
Internal ID
BDB029731
Molecular formula
C27H23ClFN5O5
Molecular weight
551.962000
Exact mass
551.137175
XLogP
5.2092
TPSA
100.8300
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1.12000000 nM
1 activity record(s) imported
InChIKey
AUYPDCJTVVOMAL-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(F)c4c(c2)OCO4)C3=O)c(OC)n1
Aliases
BDBM601683 (preferred) US11639355, Example 5 (source_name) BDBM601683 (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:BDBM601683 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM601683 Open - 10.7270/Q21J9FQN
PubChem CID139500212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(F)c4c(c2)OCO4)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029731/BDB029731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029731/BDB029731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029731/BDB029731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029731/BDB029731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029731/BDB029731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM601683 IC50 1.12 nM Very high DOI: 10.7270/Q21J9FQN 1