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BDBM31283

E3L001415
Internal ID: BDB001415
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001415/BDB001415.sdf
Basic Properties
Compound ID
E3L001415
Internal ID
BDB001415
Molecular formula
C21H14Br2O4
Molecular weight
490.147000
Exact mass
487.925883
XLogP
5.7243
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 270000.00000000 nM
1 activity record(s) imported
InChIKey
MBAPQUAKCNYSCD-VMPITWQZSA-N
SMILES
O=C(O)COc1c(Br)cc(/C=C/C(=O)c2ccc3ccccc3c2)cc1Br
Aliases
BDBM31283 (preferred) 2-{2,6-Dibromo-4-[3-(2-naphthyl)-3-oxoprop-1-enyl]phenoxy}acetic acid (source_name) BDBM31283 (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:BDBM31283 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31283 Open - 10.1021/bi000930v PMID: 11148027
PubChem CID5709454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1c(Br)cc(/C=C/C(=O)c2ccc3ccccc3c2)cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001415/BDB001415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001415/BDB001415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001415/BDB001415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001415/BDB001415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001415/BDB001415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31283 Kd 270000 nM Low DOI: 10.1021/bi000930v
PMID: 11148027 		1