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US11236047, Example 286

E3L023535
Internal ID: BDB023535
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023535/BDB023535.sdf
Basic Properties
Compound ID
E3L023535
Internal ID
BDB023535
Molecular formula
C32H30Cl2FN5O3
Molecular weight
622.528000
Exact mass
621.170973
XLogP
5.9451
TPSA
91.6800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 4.10000000 nM
2 activity record(s) imported
InChIKey
LMBZJFUAYACSDA-IADGFXSZSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(c4ncccn4)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM535389 (preferred) US11236047, Example 286 (source_name) BDBM535389 (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:BDBM535389 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535389 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282487 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(c4ncccn4)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023535/BDB023535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023535/BDB023535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023535/BDB023535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023535/BDB023535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023535/BDB023535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535389 IC50 4.1 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535389 IC50 4.1 nM Very high DOI: 10.7270/Q2FJ2MZX 1