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BDBM207987

E3L008489
Internal ID: BDB008489
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008489/BDB008489.sdf
Basic Properties
Compound ID
E3L008489
Internal ID
BDB008489
Molecular formula
C26H18Cl2FNO3
Molecular weight
482.338000
Exact mass
481.064777
XLogP
6.0982
TPSA
62.3200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 26000.00000000 nM
1 activity record(s) imported
InChIKey
PVDXJWNFXHRQFM-UHFFFAOYSA-N
SMILES
O=C1OC(O)(Cc2ccc(F)cc2)C(Cc2ccc(Cl)cc2)=C1c1c[nH]c2cc(Cl)ccc12
Aliases
BDBM207987 (preferred) 4-(4-chlorobenzyl)-3-(6-chloro-1H-indol-3-yl)-5-(4-fluorobenzyl)-5-hydroxy-1,5-dihydro-2H-furan-2-one (2d) (source_name) BDBM207987 (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:BDBM207987 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207987 Open - 10.1021/acschembio.6b00596 PMID: 27709883
PubChem CID123133409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1OC(O)(Cc2ccc(F)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/BDB008489/BDB008489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008489/BDB008489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008489/BDB008489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008489/BDB008489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008489/BDB008489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM207987 Kd 26000 nM Low DOI: 10.1021/acschembio.6b00596
PMID: 27709883 		1