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BDBM207985

E3L008487
Internal ID: BDB008487
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008487/BDB008487.sdf
Basic Properties
Compound ID
E3L008487
Internal ID
BDB008487
Molecular formula
C26H18Cl3NO3
Molecular weight
498.793000
Exact mass
497.035226
XLogP
6.6125
TPSA
62.3200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
MQUDOLGFLXRQKO-UHFFFAOYSA-N
SMILES
O=C1OC(O)(Cc2ccc(Cl)cc2)C(Cc2ccc(Cl)cc2)=C1c1c[nH]c2cc(Cl)ccc12
Aliases
BDBM207985 (preferred) 4,5-di(4-chlorobenzyl)-3-(6-chloro-1H-indol-3-yl)-5-hydroxy-1,5-dihydro-2H-furan-2-one (2b) (source_name) BDBM207985 (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:BDBM207985 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207985 Open - 10.1021/acschembio.6b00596 PMID: 27709883
PubChem CID123133407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1OC(O)(Cc2ccc(Cl)cc2)C(Cc2ccc(Cl)cc2)=C1c1c[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008487/BDB008487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008487/BDB008487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008487/BDB008487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008487/BDB008487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008487/BDB008487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM207985 Kd 1500 nM Low DOI: 10.1021/acschembio.6b00596
PMID: 27709883 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM207985 Kd 86000 nM Low DOI: 10.1021/acschembio.6b00596
PMID: 27709883 		1