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US11236047, Example 155

E3L023574
Internal ID: BDB023574
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023574/BDB023574.sdf
Basic Properties
Compound ID
E3L023574
Internal ID
BDB023574
Molecular formula
C31H33Cl2FN4O4
Molecular weight
615.533000
Exact mass
614.186289
XLogP
4.7444
TPSA
103.7900
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 9.40000000 nM
2 activity record(s) imported
InChIKey
QYDCIWZUSXZNGK-WJOKGBTCSA-N
SMILES
CNC(=O)CNCC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
Aliases
BDBM535441 (preferred) US11236047, Example 155 (source_name) BDBM535441 (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:BDBM535441 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535441 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CNCC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023574/BDB023574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023574/BDB023574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023574/BDB023574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023574/BDB023574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023574/BDB023574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535441 IC50 9.4 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535441 IC50 9.4 nM Very high DOI: 10.7270/Q2XD14WT 1