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US11236047, Example 451

E3L023625
Internal ID: BDB023625
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023625/BDB023625.sdf
Basic Properties
Compound ID
E3L023625
Internal ID
BDB023625
Molecular formula
C30H32Cl2N4O4
Molecular weight
583.516000
Exact mass
582.180061
XLogP
4.3098
TPSA
95.0000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 78.00000000 nM
4 activity record(s) imported
InChIKey
WCTSDTWABMUYDH-BDCODIICSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)C(=O)NC3CCN(C)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM535762 (preferred) US11236047, Example 451 (source_name) BDBM535762 (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:BDBM535762 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535762 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282606 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)C(=O)NC3CCN(C)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023625/BDB023625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023625/BDB023625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023625/BDB023625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023625/BDB023625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023625/BDB023625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535762 IC50 78 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535762 IC50 78 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535762 IC50 150 nM Moderate DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535762 IC50 150 nM Moderate DOI: 10.7270/Q2XD14WT 1