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BDBM43468

E3L002261
Internal ID: BDB002261
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002261/BDB002261.sdf
Basic Properties
Compound ID
E3L002261
Internal ID
BDB002261
Molecular formula
C28H26ClN3O4
Molecular weight
503.986000
Exact mass
503.161184
XLogP
3.6918
TPSA
82.3300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 8140.00000000 nM
1 activity record(s) imported
InChIKey
HIMUGHHKLHWEQM-UHFFFAOYSA-N
SMILES
O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1)NCC1CCCO1
Aliases
BDBM43468 (preferred) 2-{4-[1-(2-chlorobenzyl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]phenyl}-N-(tetrahydrofuran-2-ylmethyl)acetamide (source_name) BDBM43468 (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:BDBM43468 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43468 Open - 10.7270/Q21J984Z
PubChem CID16195160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1)NCC1CCCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002261/BDB002261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002261/BDB002261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002261/BDB002261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002261/BDB002261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002261/BDB002261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43468 EC50 8140 nM Low DOI: 10.7270/Q21J984Z 1