< Back to small molecule database

US11236047, Example 295

E3L023546
Internal ID: BDB023546
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023546/BDB023546.sdf
Basic Properties
Compound ID
E3L023546
Internal ID
BDB023546
Molecular formula
C32H29Cl2FN4O5
Molecular weight
639.511000
Exact mass
638.149904
XLogP
5.7789
TPSA
109.0000
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 0.93000000 nM
2 activity record(s) imported
InChIKey
RQDLJZPOABRDMA-IADGFXSZSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(C(=O)c4ncco4)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM535402 (preferred) US11236047, Example 295 (source_name) BDBM535402 (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:BDBM535402 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535402 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282892 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(C(=O)c4ncco4)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023546/BDB023546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023546/BDB023546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023546/BDB023546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023546/BDB023546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023546/BDB023546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535402 IC50 0.93 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535402 IC50 0.93 nM Very high DOI: 10.7270/Q2XD14WT 1