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US11236047, Example 219

E3L023561
Internal ID: BDB023561
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023561/BDB023561.sdf
Basic Properties
Compound ID
E3L023561
Internal ID
BDB023561
Molecular formula
C32H32ClFN4O5
Molecular weight
607.082000
Exact mass
606.204526
XLogP
4.5182
TPSA
109.9400
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 0.95000000 nM
4 activity record(s) imported
InChIKey
SRKAMEZCGUXPSS-BDJZEIKTSA-N
SMILES
COc1ccc(CN2C(=O)c3cc(C(C)(O)c4cnn(C)c4)cc(F)c3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cn1
Aliases
BDBM535422 (preferred) US11236047, Example 219 (source_name) BDBM535422 (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:BDBM535422 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535422 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID137497980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN2C(=O)c3cc(C(C)(O)c4cnn(C)c4)cc(F)c3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023561/BDB023561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023561/BDB023561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023561/BDB023561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023561/BDB023561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023561/BDB023561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535422 IC50 0.95 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535422 IC50 8.1 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535422 IC50 0.95 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535422 IC50 8.1 nM Very high DOI: 10.7270/Q2XD14WT 1