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US11236047, Example 421

E3L023576
Internal ID: BDB023576
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023576/BDB023576.sdf
Basic Properties
Compound ID
E3L023576
Internal ID
BDB023576
Molecular formula
C31H32Cl2FN3O5
Molecular weight
616.517000
Exact mass
615.170305
XLogP
4.8595
TPSA
103.2000
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.84000000 nM
2 activity record(s) imported
InChIKey
CXOYTFMILJYYKW-NLIBRCFJSA-N
SMILES
CC(=O)N1CCC(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCCO)c2ccc(Cl)cc2)CC1
Aliases
BDBM535445 (preferred) US11236047, Example 421 (source_name) BDBM535445 (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:BDBM535445 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535445 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCCO)c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023576/BDB023576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023576/BDB023576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023576/BDB023576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023576/BDB023576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023576/BDB023576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535445 IC50 0.84 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535445 IC50 0.84 nM Very high DOI: 10.7270/Q2FJ2MZX 1