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US11236047, Example 459

E3L023629
Internal ID: BDB023629
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023629/BDB023629.sdf
Basic Properties
Compound ID
E3L023629
Internal ID
BDB023629
Molecular formula
C30H30Cl2FN3O5
Molecular weight
602.490000
Exact mass
601.154655
XLogP
5.0351
TPSA
103.2000
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
LEBZOJICUSODDT-BDCODIICSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(CC(=O)O)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM535768 (preferred) US11236047, Example 459 (source_name) BDBM535768 (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:BDBM535768 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535768 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135283062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(CC(=O)O)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023629/BDB023629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023629/BDB023629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023629/BDB023629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023629/BDB023629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023629/BDB023629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535768 IC50 2 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535768 IC50 2 nM Very high DOI: 10.7270/Q2XD14WT 1