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BDBM207988

E3L008490
Internal ID: BDB008490
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008490/BDB008490.sdf
Basic Properties
Compound ID
E3L008490
Internal ID
BDB008490
Molecular formula
C25H16Cl3NO3
Molecular weight
484.766000
Exact mass
483.019576
XLogP
6.5270
TPSA
62.3200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
Kd unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
FUXBPYVZQCEBLE-UHFFFAOYSA-N
SMILES
O=C1OC(O)(Cc2ccc(Cl)cc2)C(c2c[nH]c3cc(Cl)ccc23)=C1c1ccc(Cl)cc1
Aliases
BDBM207988 (preferred) 5-(4-Chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-3-(4-chlorophenyl)-5-hydroxy-1,5-dihydro-2H-furan-2-one (2e) (source_name) BDBM207988 (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:BDBM207988 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207988 Open - 10.1021/acschembio.6b00596 PMID: 27709883
PubChem CID123133410 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(c2c[nH]c3cc(Cl)ccc23)=C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008490/BDB008490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008490/BDB008490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008490/BDB008490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008490/BDB008490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008490/BDB008490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM207988 Kd 1300 nM Low DOI: 10.1021/acschembio.6b00596
PMID: 27709883 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM207988 Kd 60000 nM Low DOI: 10.1021/acschembio.6b00596
PMID: 27709883 		1